Methyl 8-hydroxy-12,13-epoxyabietan-18-oate
Basic information
- CAS
25859-62-5- Standard SMILES
COC(=O)C1(C)CCCC2(C)C3CC4OC4(C(C)C)CC3(O)CCC12- InChIKey
NIVDSAIYKQNARX-UHFFFAOYSA-N- Molecular formula
- C21H34O4
- Average molar mass
- 350.5 g/mol
- Monoisotopic mass
- 350.24570956
Names & identifiers
- Preferred name
- Methyl 8-hydroxy-12,13-epoxyabietan-18-oate
- IUPAC
- methyl 10-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate
- English name
- (8α,13S)-12α,13α-Epoxy-8-hydroxy-13-isopropylpodocarpan-18-oic acid methyl ester
- Molecular formula
- C21H34O4
- Molecular weight
- 350.5
Names & synonyms
25859-62-5methyl 8-hydroxy-12,13-epoxyabietan-18-oateNSC146186DTXSID20948753NSC-1461868.alpha.-Podocarpan-15-oic acid,13.alpha.-epoxy-8-hydroxy-13-isopropyl-, methyl ester(8α,13S)-12α,13α-Epoxy-8-hydroxy-13-isopropylpodocarpan-18-oic acid methyl ester8α-Podocarpan-15-oic acid, 12α,13α-epoxy-8-hydroxy-13-isopropyl-, methyl ester (8CI)
Database identifiers
- CAS
25859-62-5- PubChem CID
- 286949
- DTXSID
DTXSID20948753
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 59.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 588
Physicochemical properties
- Boiling point
- 430.8 · 430.8±45.0 °C(Predicted)
- Density
- 1.132 · 1.132±0.06 g/cm3(Predicted)
- pka
- 14.73 · 14.73±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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