Patchouli alcohol
(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol
Molecular Identity
Patchouli alcohol
(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol
PubChem CID: 10955174
Patchouli alcohol is a carbotricyclic compound and sesquiterpenoid tertiary alcohol that is tricyclo[5.3.1.03,8]undecan-3-ol which is substituted at positions 2, 2, 6 and 8 by methyl groups (the 1R,3R,6S,7S,8S-diastereoisomer). It is a sesquiterpenoid, a tertiary alcohol and a carbotricyclic compound.
2D Structure
Properties
C15H26O
Molecular Formula
222.37
Molecular Weight
g/mol
222.1984
Exact Mass
Da
4.1
XLogP
Drug-like (Lipinski: < 5)
20.2
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
1
H-Bond Acceptors
321
Complexity
SMILES
Canonical SMILES
SMILES: CC1CCC2(C(C3CCC2(C1C3)C)(C)C)OIsomeric SMILES
SMILES: C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)OSynonyms(20)
Patchouli alcohol5986-55-0patchouli camphor(-)-patchouli alcohol(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-olHHH8CPR1M21,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1R,4S,4aS,6R,8aS)-CHEBI:7940(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo(5.3.1.03,8)undecan-3-olRefChem:858730(1R,4S,4aS,6R,8aS)-4,8a,9,9-tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol;patchoulol227-807-2PatchoulolPatchoulic alcoholpatchoulanol
Data from PubChem (NCBI)
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