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β-Cembrenediol

CAT: 1299-RM-C647002-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C647002-01Size:10 mg
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CAS Number
57605-81-9
Synonyms
(1R,3R,4E,8E,12S,13E) -12-isopropyl-1,5,9-trimethylcyclotetradeca-4,8,13-triene-1,3-diol
Molecular Formula
C20H34O2
Molecular Weight
306.49
Target Alternative Name
Cembrenediol
Product Name Synonym
(1R,3R,4E,8E,12S,13E) -12-isopropyl-1,5,9-trimethylcyclotetradeca-4,8,13-triene-1,3-diol

Chemical Information

(+)-beta-Cembratrienediol

beta-Cembrenediol has been reported in Nicotiana tabacum with data available.

CAS Number57605-81-9
PubChem CID6440192
IUPAC Name(1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
Molecular FormulaC20H34O2
Molecular Weight306.5
XLogP4
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity431
SMILES
C/C/1=C/CC/C(=C\[C@@H](C[C@@](/C=C\[C@@H](CC1)C(C)C)(C)O)O)/C
InChI
InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11-,16-7-,17-13-/t18-,19+,20+/m1/s1
InChIKey
RIVKDDXPCFBMOV-PCFHHCMKSA-N
Chemical Structure
2D Structure
2D structure of (+)-beta-Cembratrienediol
CAS: 57605-81-9
CID: 6440192
Formula: C20H34O2
MW: 306.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight306.5
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass306.255880323
Monoisotopic Mass306.255880323
Topological Polar Surface Area40.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity431
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
469339-01α-Cembrenediol
M39598-01Β-Cembrenediol
AR-C06953-01A-Cembrenediol
TRC-C256553-1MGb-Cembrenediol
MBS5796782beta-Cembrenediol
MBS5790126alpha-Cembrenediol
GTR19281322β-Cembrenediol Methyl Ether

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