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α-Cembrenediol

CAT: 0013-GTR19229048-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229048-01Size:1 mg
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Description
α-Cembrenediol
CAS Number
57605-80-8
Field of Research
Infectious Disease & Virology
Smiles
CC1=CCCC (C) =C[C@H] (O) C[C@] (C) (O) C=C[C@H] (C (C) C) CC1 |c:1,14, t:6, &1:8,11,16|
Molecular Formula
C20H34O2
Molecular Weight
306.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

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

(1S,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol has been reported in Nicotiana tabacum with data available.

CAS Number57605-80-8
PubChem CID6438508
IUPAC Name(1S,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-KPKOZXNESA-N
Chemical Structure
2D Structure
2D structure of (1S,2E,4S,6R,7E,11E)-2,7,11-cembratriene-4,6-diol
CAS: 57605-80-8
CID: 6438508
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
RM-C647002-01β-Cembrenediol
AR-C06953-01A-Cembrenediol
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MBS5796782beta-Cembrenediol
MBS5790126alpha-Cembrenediol

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