Summary

IMPPAT Phytochemical identifier: IMPHY004279

Phytochemical name: 2-[(3r,5s,8r)-3,8-Dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol

Synonymous chemical names:
alpha-guaiol

External chemical identifiers:
CID:72607, SureChEMBL:SCHEMBL16207769, MolPort-047-585-356

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@H](CC2=C1CC[C@H]2C)C(O)(C)C

InChI:
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m1/s1

InChIKey:
TWVJWDMOZJXUID-UTUOFQBUSA-N

DeepSMILES:
C[C@@H]CC[C@@H]CC=C7CC[C@H]5C)))))))CO)C)C

Functional groups:
CC(C)=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2=C(CC1)CCC2

Scaffold Graph/Node level:
C1CCC2CCCC2CC1

Scaffold Graph level:
C1CCC2CCCC2CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 2.086

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Chemical structure download