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Alismoxide

CAT: 0127-BUP11507-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11507-03Size:10 mg
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CAS Number
87701-68-6
Synonyms
(+) -Alismoxide
Purity
=98%
Smiles
CC(C)C1=C[C@H]2[C@@H](CC[C@]2(C)O)[C@](C)(O)CC1

Chemical Information

Alismoxide

(1S,3aR,4R,8aS)-7-isopropyl-1,4-dimethyl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol has been reported in Guarea kunthiana, Viburnum cylindricum, and other organisms with data available.

CAS Number87701-68-6
PubChem CID10988340
IUPAC Name(1S,3aR,4R,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol
Molecular FormulaC15H26O2
Molecular Weight238.37
XLogP2.1
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count17
Formal Charge0
Complexity334
SMILES
CC(C)C1=C[C@H]2[C@@H](CC[C@]2(C)O)[C@](CC1)(C)O
InChI
InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13+,14-,15+/m1/s1
InChIKey
IWQURBSTAIRNAE-BARDWOONSA-N
Chemical Structure
2D Structure
2D structure of Alismoxide
CAS: 87701-68-6
CID: 10988340
Formula: C15H26O2
MW: 238.37
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight238.37
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass238.193280068
Monoisotopic Mass238.193280068
Topological Polar Surface Area40.5 Ų
Heavy Atom Count17
Formal Charge0
Complexity334
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3609207-01Alismoxide
371152Alismoxide discontinued

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