chempirical

(1S,2E,4S,6R,7E,11E)-2,7,11-Cembratriene-4,6-diol

C20H34O2CAS 57605-80-8306.49 g/mol

Open in Covalent MOL file
HOHO
AlcoholAlkene

Properties

Molecular formula
C20H34O2
Molar mass
306.49 g/mol
Exact mass
306.2559 Da
logP
4.78Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1
Stereocentres
R, S, Sin SMILES atom order
Double bonds
Z, E, EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
57605-80-8
SMILES
C/C1=C/[C@H](O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1
InChIKey
RIVKDDXPCFBMOV-WITOTENYSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • 4,8,13-Cyclotetradecatriene-1,3-diol, 1,5,9-trimethyl-12-(1-methylethyl)-, [1S-(1R*,3S*,4E,8E,12R*,13E)]-
  • 4,8,13-Cyclotetradecatriene-1,3-diol, 1,5,9-trimethyl-12-(1-methylethyl)-, (1S,3R,4E,8E,12S,13E)-
  • 4,8,13-Cyclotetradecatriene-1,3-diol, 12-isopropyl-1,5,9-trimethyl-
  • (1S,3R,4E,8E,12S,13E)-1,5,9-Trimethyl-12-(1-methylethyl)-4,8,13-cyclotetradecatriene-1,3-diol
  • α-Duva-4,8,13-triene-1,3-diol
  • α-Cembrenediol
  • (+)-α-Cembra-2,7,11-triene-4,6-diol
  • α-CBD
  • (1S,2E,4S,7E,11E)-2,7,11-Cembratriene-4,6-diol
  • 2,7,11-Cembratriene-4,6-diol

Work with (1S,2E,4S,6R,7E,11E)-2,7,11-Cembratriene-4,6-diol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Geranyllinalool1113-21-936 % similar trans-Nerolidol40716-66-336 % similar Nerolidol7212-44-436 % similar Caryophyllene87-44-532 % similar (1S,4R)-1-Methyl-4-(1-methylethenyl)-2-cyclohexen-1-ol22972-51-632 % similar Triplal68039-49-631 % similar (-)-α-Terpineol10482-56-131 % similar Terpineol98-55-531 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl linolenate1191-41-9

Elsewhere

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