Basic information
- CAS
50763-67-2- Standard SMILES
C=C(C)[C@@H]1CCC2=C[C@@H](O)C[C@@H](C)[C@]2(C)C1- InChIKey
GFNWRKNVTHDNPV-UXOAXIEHSA-N- Molecular formula
- C15H24O
- Average molar mass
- 220.35 g/mol
- Monoisotopic mass
- 220.18271539
Names & identifiers
- Preferred name
- beta-Nootkatol
- IUPAC
- (2S,4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
- English name
- (+)-trans-Nootkatol
- Molecular formula
- C15H24O
- Molecular weight
- 220.35
Names & synonyms
NootkatolBETA-NOOTKATOL50763-67-2(2S,4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol(2S,4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-olCHEBI:81378DTXSID80198797RefChem:917094DTXCID40121288258-681-7trans-nootkatol2S-Hydroxyvalencene
Show more names
Epinootkatol4α,4aα-dimethyl-6β-(1-methylethenyl)-2,3,4,4a,5,6,7,8-octahydronaphthalene-2α-ol2,3,4,4a,5,6,7,8-Octahydro-4β,4aβ-dimethyl-6α-(1-methylethenyl)naphthalene-2β-ol(2S)-2,3,4,4a,5,6,7,8-Octahydro-4β,4aβ-dimethyl-6α-(1-methylethenyl)naphthalen-2β-ol2-Naphthalenol, 2,3,4,4a,5,6,7,8-octahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (2S,4R,4aS,6R)-
(+)-trans-nootkatol(+)-nootkatol2alpha-hydroxyvalenceneCHEMBL2398793SCHEMBL17513149C17915Q27155315Nootkatol, (2S-(2alpha,4alpha,4aalpha,6beta))-isomer
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 328
Experimental & physicochemical properties
Kovats Retention Index1735
Physicochemical properties
- Boiling point
- 316.8 · 316.8±42.0 °C(Predicted)
- Density
- 0.97 · 0.97±0.1 g/cm3(Predicted)
- pka
- 14.44 · 14.44±0.70(Predicted)
- LogP
- 4.68 · 4.680 (est)
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Suppliers1 total
重庆福腾医药有限公司18696571988 · [email protected]
Additional notes
DefinitionChEBI: Beta-nootkatol is a 4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol with (2S,4R,4aS,6R) stereochemistry. It has a role as a plant metabolite.
Related reactions
3 records
Compound notes
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