α.-Copaene

α.-Copaene
Compound Structure:
Synonyms: Copaene ;ALPHA-COPAENE ;a-copaene; (1S,6S,7S,8S)-8-isopropyl-1,3-dimethyltricyclo[4.4.0.0(2,7)]dec-3-ene (1S,6S,7S,8S)-1,3-dimethyl-8-(propan-2-yl)-tricyclo[4.4.0.0(2,7)]dec-3-ene
Compound ID: NMPC-1611
PubChem ID:

70678558

Molecular Formula: C15H24
Canonical SMILES: CC1=CCC2C3C1C2(CCC3C(C)C)C
InChIKey: VLXDPFLIRFYIME-XIQJJJERSA-N
About the compound:

Alpha-copaene is a sesquiterpene that is tricyclo[4.4.0.0(2,7)]dec-3-ene bearing an isopropyl substituent at position 8 and two methyl substituents at positions 1 and 3 (the 1S,6S,7S,8S-diastereomer). It is a sesquiterpene and a bridged compound.

GHS Hazard Statements

H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]

H304 (50%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

204.35 g/mol

XLogP3-AA

4.5

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

1

Exact Mass

204.187800766 g/mol

Monoisotopic Mass

204.187800766 g/mol

Topological Polar Surface Area

0Ų

Heavy Atom Count

15

Formal Charge

0

Complexity

312

Isotope Atom Count

0

Defined Atom Stereocenter Count

4

Undefined Atom Stereocenter Count

1

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source:PubChem

Source Species: Gongronema latifolium
Monodora tenuifolia
Phyllanthus muellerianus
Senna podocarpa
Solanum nigrum
Tithonia diversifolia
Hirsute Palisota
Araucaria cunninghamii
Brachystegia eurycoma
Acalypha segetalis
Eucalyptus torelliana
Centratherum punctatum
Pentaclethra macrophylla
Polyalthia suaveolens
Pteris togoensis
Pyrenacantha staudtii
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