Bicycloelemene

Bicycloelemene
Compound Structure:
Synonyms: Bicycloelemene;(-)-Bicycloelemene;32531-56-9;Bicyclo(4.1.0)heptane, 3-ethenyl-3,7,7-trimethyl-2-(1-methylethenyl)-, (1R-(1alpha,2alpha,3beta,6alpha))-;DTXSID50186242;CHEBI:172935;Q67879752
Compound ID: NMPC-676
PubChem ID:

56842786
Molecular Formula: C15H24
Canonical SMILES: CC(=C)C1C2C(C2(C)C)CCC1(C)C=C
InChIKey: LKQMMFFQYMYQOJ-QVHKTLOISA-N
About the compound:

Bicycloelemene is a carbobicyclic compound that is 7,7-dimethylbicyclo[4.1.0]heptane substituted by prop-1-en-2-yl, ethenyl and methyl groups at positions 2, 3 and 3, respectively (the 1R,2R,3S,6R-stereoisomer). It is a sesquiterpene isolated from the leaves of several plant species. It has a role as a volatile oil component. It is a sesquiterpene, a carbobicyclic compound and an a bicycloelemene. Bicyclo(4.1.0)heptane, 3-ethenyl-3,7,7-trimethyl-2-(1-methylethenyl)-, (1R-(1alpha,2alpha,3beta,6alpha))- is a natural product found in Kunzea salina, Eucalyptus fasciculosa, and other organisms with data available.
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

204.35 g/mol

XLogP3-AA

5.5

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

2

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

310

Isotope Atom Count

0

Defined Atom Stereocenter Count

4

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: Tithonia rotundifolia
Murraya Koenigii
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