Summary

IMPPAT Phytochemical identifier: IMPHY003969

Phytochemical name: (4aS,6R,8aS)-4a-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one

Synonymous chemical names:
alpha rotunol, alpha-rotunol, α-rotunol

External chemical identifiers:
CID:11651583, ZINC:ZINC000033833538

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Chemical structure information

SMILES:
O=C1C=C(C)[C@]2([C@@](C1)(C)CC[C@H](C2)C(=C)C)O

InChI:
InChI=1S/C15H22O2/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h7,12,17H,1,5-6,8-9H2,2-4H3/t12-,14+,15-/m1/s1

InChIKey:
WDFLKCAWQQMJCA-VHDGCEQUSA-N

DeepSMILES:
O=CC=CC)[C@][C@@]C6)C)CC[C@H]C6)C=C)C))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CCCCC2C1

Scaffold Graph/Node level:
OC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 2.97

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Chemical structure download