Basic information
- CAS
53043-28-0- Standard SMILES
CC1=CC2=C(C=O)C(=O)C(C)(O)C(O)C2=CO1- InChIKey
QVMUHZHZYCDMAI-UHFFFAOYSA-N- Molecular formula
- C12H12O5
- Average molar mass
- 236.22 g/mol
- Monoisotopic mass
- 236.06847348
Overview
7,8-Dihydroxy-3,7-dimethyl-6-oxo-7,8-dihydro-6H-isochromene-5-carbaldehyde is an azaphilone.
Names & identifiers
- Preferred name
- 7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde
- IUPAC
- 7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde
- English name
- AUSTDIOL
- Molecular formula
- C12H12O5
- Molecular weight
- 236.22
Names & synonyms
MLS003106513SMR0018214127,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehydeCHEMBL1892727BDBM83722cid_3520232CHEBI:1845977,8-dihydroxy-3,7-dimethyl-6-oxo-8H-2-benzopyran-5-carboxaldehyde7,8-dihydroxy-6-keto-3,7-dimethyl-8H-isochromene-5-carbaldehyde3,7-dimethyl-7,8-bis(oxidanyl)-6-oxidanylidene-8H-isochromene-5-carbaldehyde7,8-Dihydro-7,8-dihydroxy-3,7-dimethyl-6-oxo-6H-2-benzopyran-5-carboxaldehyde, 9CIAustadiol
Show more names
AUSTDIOLAustidiolAustdiol【SMB00005】Austdiol >=95% (LC/MS-ELSD)(7R)-7,8-Dihydro-7α,8β-dihydroxy-3,7-dimethyl-6-oxo-6H-2-benzopyran-5-carbaldehyde(7R,8S)-7,8-Dihydro-7,8-dihydroxy-3,7-dimethyl-6-oxo-6H-2-benzopyran-5-carbaldehyde6H-2-Benzopyran-5-carboxaldehyde, 7,8-dihydro-7,8-dihydroxy-3,7-dimethyl-6-oxo-, (7R,8S)-53043-28-0 Austadiol 6H-2-Benzopyran-5-carboxaldehyde, 7,8-dihydro-7,8-dihydroxy-3,7-dimethyl-6-oxo-, (7R-trans)- (7R,8S)-7,8-Dihydro-7,8-dihydroxy-3,7-dimethyl-6-oxo-6H-2-benzopyran-5-carbaldehyde
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 497
Experimental & physicochemical properties
Melting Point255 °C
Physical DescriptionSolid
Physicochemical properties
- storage temp.
- -20 °C · -20°C
- form
- solid
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- InChI
- 1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3/t11-,12-/m0/s1
- InChIKey
- QVMUHZHZYCDMAI-RYUDHWBXSA-N
- SMILES
- O1C=C2[C@@H]([C@](C(=O)C(=C2C=C1C)C=O)(O)C)O
- FDA UNII
- 3348 BWJ4V7 · 3348BWJ4V7
- UNSPSC Code
- 12352205 · 12352205
- NACRES
- 25 · NA.25
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- ridadr
- 3172
- risk_code
- 60-25
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- hazard_code
- T
- safety_code
- 36/37-45
- hazard_class
- 6.1(b)
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301-H360
- Hazard Classifications
- Acute Tox. 3 OralRepr. 1B
- Precautionary statements
- P201-P301+P310-P308+P313
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
Usesmetabolomicsvitamins, nutraceuticals, and natural products
Suppliers5 total
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: Austdiol is an azaphilone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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