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4,5-Dihydroblumenol A

CAT: 0926-FGA41897-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FGA41897-01Size:1 mg
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CAS Number
155418-97-6
MDL Number
MFCD20274825
Smiles
CC1CC (=O) CC (C1 (C=CC (C) O) O) (C) C
Molecular Formula
C13H22O3
Molecular Weight
226.31 g/mol
Controlled
No

Chemical Information

4,5-Dihydroblumenol

(4S,5R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexan-1-one has been reported in Camellia sinensis, Hymenodictyon floribundum, and other organisms with data available.

CAS Number155418-97-6
PubChem CID21630916
IUPAC Namecis-(4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
Molecular FormulaC13H22O3
Molecular Weight226.31
XLogP0.9
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity306
SMILES
C[C@@H]1CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C
InChI
InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+/t9-,10-,13-/m1/s1
InChIKey
IHDJYDVWNNFPHR-CHESLIBASA-N
Chemical Structure
2D Structure
2D structure of 4,5-Dihydroblumenol
CAS: 155418-97-6
CID: 21630916
Formula: C13H22O3
MW: 226.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight226.31
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass226.15689456
Monoisotopic Mass226.15689456
Topological Polar Surface Area57.5 Ų
Heavy Atom Count16
Formal Charge0
Complexity306
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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