Basic information
- CAS
60259-78-1- Standard SMILES
C=C1CCCC2(C)C(O)C=C3C(C)(CCC3(O)C(C)C)CC12O- InChIKey
OZAJHJQSQQYTRD-UHFFFAOYSA-N- Molecular formula
- C20H32O3
- Average molar mass
- 320.5 g/mol
- Monoisotopic mass
- 320.23514488
Overview
from Dolabella sp.; structure in first source
Names & identifiers
- Preferred name
- Dolatriol
- IUPAC
- 5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,5,6,7,8,10-hexahydro-1H-benzo[f]azulene-3,5,9a-triol
- English name
- Dolatriol
- Molecular formula
- C20H32O3
- Molecular weight
- 320.47
Names & synonyms
Dolatriol60259-78-1DTXSID50313192RefChem:135583DTXCID90264316(3S,5aS,9aS,10aR)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,5,6,7,8,10-hexahydro-1H-benzo(f)azulene-3,9a-diol(3S,5R,5aS,9aS,10aR)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,5,6,7,8,10-hexahydro-1H-benzo(f)azulene-3,5,9a-triolNSC2672375a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,5,6,7,8,10-hexahydro-1H-benzo[f]azulene-3,5,9a-triolNSC-267237DOLABELLA (B712568K039)3a,8a-Dimethyl-5-methylidene-1-(propan-2-yl)-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[f]azulene-1,4a,9(1H)-triol
Show more names
Benz[f]azulene-1,4a,9(1H)-triol, 2,3,3a,4,5,6,7,8,8a,9-decahydro-3a,8a-dimethyl-5-methylene-1-(1-methylethyl)-, (1R,3aS,4aR,8aR,9S)-rel-
Database identifiers
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 565
Physicochemical properties
- Boiling point
- 459.472 · 459.472±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.126 · 1.126±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.775 · 13.775±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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