Basic information
- CAS
4630-08-4- Standard SMILES
C=CC(C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O- InChIKey
XVULBTBTFGYVRC-SVPXJYONSA-N- Molecular formula
- C20H36O2
- Average molar mass
- 308.5 g/mol
- Monoisotopic mass
- 308.27153039
Overview
13-Episclareol has been reported in Jungermannia infusca, Nicotiana glutinosa, and Cistus creticus with data available.
Names & identifiers
- Preferred name
- 13-Episclareol
- IUPAC
- (1R,2R,4aS,8aS)-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
Names & synonyms
13-EpisclareolA1A2FI1KEJ4630-08-4(1R,2R,4aS,8aS)-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-olEPISCLAREOLISOSCLAREOLUNII-A1A2FI1KEJSCHEMBL15503382(13S)-Labd-14-ene-8,13-diolAKOS040790448Labd-14-ene-8,13-diol, (13S)-PD132214
Show more names
(.ALPHA.S,1R,2R,4AS,8AS)-.ALPHA.-ETHENYLDECAHYDRO-2-HYDROXY-.ALPHA.,2,5,5,8A-PENTAMETHYL-1-NAPHTHALENEPROPANOL(1R,2R,4AS,8AS)-1-[(3R)-3-HYDROXY-3-METHYL-4-PENTEN-1-YL]-2,5,5,8A-TETRAMETHYLDECAHYDRO-2-NAPHTHALENOL1-NAPHTHALENEPROPANOL, .ALPHA.-ETHENYLDECAHYDRO-2-HYDROXY-.ALPHA.,2,5,5,8A-PENTAMETHYL-, (.ALPHA.S,1R,2R,4AS,8AS)-
Database identifiers
- CAS
4630-08-4- PubChem CID
- 56842011
- DTXSID
DTXSID50109996- UNII
- A1A2FI1KEJ
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 429
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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