Summary

IMPPAT Phytochemical identifier: IMPHY017572

Phytochemical name: 2,3-Pinanediol

Synonymous chemical names:
bicyclo(3.1.1)heptane-2,3-diol, 2,6,6-trimethyl-

External chemical identifiers:
CID:62044, FDASRS:0YBA7G0JSH, SureChEMBL:SCHEMBL557353

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Chemical structure information

SMILES:
OC1CC2CC(C1(C)O)C2(C)C

InChI:
InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3

InChIKey:
MOILFCKRQFQVFS-UHFFFAOYSA-N

DeepSMILES:
OCCCCCC6C)O))C4C)C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC(C1)C2

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Pinane monoterpenoids

NP-Likeness score: 2.878

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Chemical structure download