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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

1 API Suppliers, 1 JDMF

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1 JDMF

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Chemistry

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Also known as: .beta.-guajene, .beta.-guaijene

Molecular Formula

C₁₅H₂₄

Molecular Weight

204.35 g/mol

InChI Key

LCJVFGFKVDTMSS-MWTAGDMHSA-N

1 2D Structure

Guazilene

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5R,8S)-8-methyl-3-methylidene-5-prop-1-en-2-yl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulene

2.1.2 InChI

InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11,13-15H,1,4-9H2,2-3H3/t11-,13+,14?,15?/m0/s1

2.1.3 InChI Key

LCJVFGFKVDTMSS-MWTAGDMHSA-N

2.1.4 Canonical SMILES

CC1CCC(CC2C1CCC2=C)C(=C)C

2.1.5 Isomeric SMILES

C[C@H]1CC[C@H](CC2C1CCC2=C)C(=C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. .beta.-guajene

2. .beta.-guaijene

2.3 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₄
Molecular Weight	204.35 g/mol
XLogP3	5.3
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	0 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	274
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1