valerianol

Compound Structure:

Synonyms:

Valerianol ;(+)-Valerianol; 20489-45-6; SCHEMBL2844420; 2-[(2R,8R,8aS)-8,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl]propan-2-ol

Compound ID:

NMPC-1588

PubChem ID:

9859337

Molecular Formula:

C15H26O

Canonical SMILES:

CC1CCC=C2C1(CC(CC2)C(C)(C)O)C

InChIKey:

MQWIFDHBNGIVPO-KYOSRNDESA-N

About the compound:

Valerianol is a member of the class of octahydronaphthalenes that is 1,2,3,4,6,7,8,8a-octahydronaphthalene which is substituted by methyl groups at the 8 and 8a positions, and by a 2-hydroxypropan-2-yl group at position 2 (the 2R,8R,8aS stereoisomer). It has a role as a plant metabolite. It is a germacranesesquiterpenoid, a tertiary alcohol, a member of octahydronaphthalenes and an eremophilanesesquiterpenoid.

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	222.37 g/mol
XLogP3-AA	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	222.198365449 g/mol
Monoisotopic Mass	222.198365449 g/mol
Topological Polar Surface Area	20.2Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	303
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Source:PubChem

Source Species:

Eucalyptus cloeziana
Eucalyptus tereticornis

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