Patchoulol

C₁₅H₂₆OCAS 5986-55-0222.37 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₅H₂₆O
Molar mass: 222.37 g/mol
Exact mass: 222.1984 Da
Melting point: 56 °C
logP: 3.61Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0
Stereocentres: S, R, R, S, Sin SMILES atom order

Identifiers

CAS number

5986-55-0

SMILES

C[C@H]1CC[C@@]2(O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@H]1C3

InChIKey

GGHMUJBZYLPWFD-CUZKYEQNSA-N

InChI

InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1R,4S,4aS,6R,8aS)-
1,6-Methanonaphthalen-1β(2H)-ol, 3,4,4aβ,5,6β,7,8,8a-octahydro-4α,8aβ,9,9-tetramethyl-
Patchouli alcohol
1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, [1R-(1α,4β,4aα,6β,8aα)]-
(1R,4S,4aS,6R,8aS)-Octahydro-4,8a,9,9-tetramethyl-1,6-methanonaphthalen-1(2H)-ol
(-)-Patchoulol
(-)-Patchouli alcohol
(1R,4S,4AS,6R,8aS)-4,8a,9,9-tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol

Work with Patchoulol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Isoborneol124-76-544 % similar D-Borneol464-43-744 % similar (-)-Borneol464-45-944 % similar Borneol507-70-044 % similar endo-Borneol6627-72-144 % similar (+)-Bornylamine32511-34-540 % similar Pinane473-55-236 % similar cis-Pinane6876-13-736 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

trans-Farnesol106-28-5 Bisabolol23089-26-1 trans-Nerolidol40716-66-3 Farnesol4602-84-0 Beta-eudesmol473-15-4 Guaiol489-86-1 Bisabolol515-69-5 Nerolidol7212-44-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia