Ursinoic acid
Basic information
- CAS
30265-59-9- Standard SMILES
COc1ccc(C(=O)CC(=O)O)c2c1C=CC(C)(C)O2- InChIKey
XUXBOSSCMLZGTA-UHFFFAOYSA-N- Molecular formula
- C15H16O5
- Average molar mass
- 276.28 g/mol
- Monoisotopic mass
- 276.09977361
Overview
3-(5-methoxy-2,2-dimethyl-1-benzopyran-8-yl)-3-oxopropanoic acid is a 1-benzopyran.
Names & identifiers
- Preferred name
- Ursinoic acid
- IUPAC
- 3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxopropanoic acid
- English name
- 3-(5-methoxy-2,2-dimethyl-2H-chromen-8-yl)-3-oxopropanoic acid
- Molecular formula
- C15H16O5
- Molecular weight
- 276.28
Names & synonyms
URSINOIC ACID30265-59-9RefChem:1933343-(5-methoxy-2,2-dimethyl-2H-chromen-8-yl)-3-oxopropanoic acid3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxopropanoic acid2H-1-Benzopyran-8-propanoicacid, 5-methoxy-2,2-dimethyl-b-oxo-SR-01000388393KBio2_004592URSINIC ACIDSpectrum_001544SpecPlus_000950Spectrum2_000733
Show more names
2H-1-Benzopyran-8-propanoic acid, 5-methoxy-2,2-dimethyl-β-oxo-
Spectrum3_001646Spectrum4_001669Spectrum5_000577Oprea1_569596Oprea1_707351BSPBio_003371KBioGR_002197KBioSS_002024
Database identifiers
- CAS
30265-59-9- PubChem CID
- 795044
- DTXSID
DTXSID001346063- ChEMBL
CHEMBL1609777- ChEBI
CHEBI:105327- EC Number
- 140-308-3
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 426
Experimental & physicochemical properties
Collision Cross Section159.4 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Additional notes
DefinitionChEBI: 3-(5-methoxy-2,2-dimethyl-1-benzopyran-8-yl)-3-oxopropanoic acid is a 1-benzopyran.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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