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2 Beta-hydroxykolavelool

CAT: 0926-WIA46642-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-WIA46642-01Size:5 mg
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CAS Number
221466-42-8
MDL Number
MFCD23103661
Smiles
CC1CCC2 (C (C1 (C) CCC (C) (C=C) O) CC (C=C2C) O) C
Molecular Formula
C20H34O2
Molecular Weight
306.5 g/mol
Controlled
No

Chemical Information

2beta-Hydroxykolavelool
CAS Number221466-42-8
PubChem CID78385076
IUPAC Name8-(3-hydroxy-3-methylpent-4-enyl)-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
Molecular FormulaC20H34O2
Molecular Weight306.5
XLogP4.3
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity468
SMILES
CC1CCC2(C(C1(C)CCC(C)(C=C)O)CC(C=C2C)O)C
InChI
InChI=1S/C20H34O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,16-17,21-22H,1,8-11,13H2,2-6H3
InChIKey
YBIQUOCNAHKKPT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2beta-Hydroxykolavelool
CAS: 221466-42-8
CID: 78385076
Formula: C20H34O2
MW: 306.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight306.5
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass306.255880323
Monoisotopic Mass306.255880323
Topological Polar Surface Area40.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity468
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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