Basic information
- CAS
73385-34-9- Standard SMILES
COc1ccc2c(c1)OC(C)(C)[C@H](O)[C@@H]2O- InChIKey
VYQZZUGIBSTOAP-GHMZBOCLSA-N- Molecular formula
- C12H16O4
- Average molar mass
- 224.25 g/mol
- Monoisotopic mass
- 224.10485899
Overview
metabolite of precocene I; RN given for (cis)-isomer
Names & identifiers
- Preferred name
- 3,4-Dihydro-7-methoxy-2,2-dimethyl-2H-1-benzopyran-3,4-diol
- IUPAC
- (3R,4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromene-3,4-diol
- English name
- 3,4-dihydro-7-methoxy-2,2-dimethyl-2H-1-benzopyran-3,4-diol
- Molecular formula
- C12H16O4
- Molecular weight
- 224.25
Names & synonyms
Precocene I-3,4-dihydrodiol73385-34-93,4-Dihydro-7-methoxy-2,2-dimethyl-2H-1-benzopyran-3,4-diolRefChem:91061382864-23-1(3R,4R)-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3,4-diol(3R,4R)-7-Methoxy-2,2-dimethylchroman-3,4-diolDTXSID309941002H-1-Benzopyran-3,4-diol, 3,4-dihydro-7-methoxy-2,2-dimethyl-, (3R-cis)-7-Methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3,4-diol2H-1-Benzopyran-3,4-diol, 3,4-dihydro-7-methoxy-2,2-dimethyl-, cis-
Database identifiers
- CAS
73385-34-9、82864-23-1- PubChem CID
- 190058
- DTXSID
DTXSID30994100- Nikkaji
- J743.842G
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 253
Physicochemical properties
- Boiling point
- 340.62 · 340.620±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.221 · 1.221±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.346 · 13.346±0.60(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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