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11,13-Dihydroivalin

CAT: 0013-GTR19182825Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182825Size:5 mg
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Description
11,13-Dihydroivalin
CAS Number
150150-61-1
Field of Research
Infectious Disease & Virology
Smiles
C[C@]12[C@@] (C[C@]3 ([C@@] (C1) (OC (=O) [C@H]3C) [H]) [H]) (C (=C) C[C@H] (O) C2) [H]
Molecular Formula
C15H22O3
Molecular Weight
250.33
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

11,13-Dihydroivalin

(3S,3aR,4aS,7S,8aR,9aR)-7-hydroxy-3,8a-dimethyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one has been reported in Carpesium macrocephalum and Dittrichia graveolens with data available.

CAS Number150150-61-1
PubChem CID13944074
IUPAC Name(3S,3aR,4aS,7S,8aR,9aR)-7-hydroxy-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
Molecular FormulaC15H22O3
Molecular Weight250.33
XLogP2.2
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count18
Formal Charge0
Complexity403
SMILES
C[C@H]1[C@H]2C[C@H]3C(=C)C[C@@H](C[C@@]3(C[C@H]2OC1=O)C)O
InChI
InChI=1S/C15H22O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h9-13,16H,1,4-7H2,2-3H3/t9-,10-,11+,12-,13+,15+/m0/s1
InChIKey
FPEGOJNBPHXMRU-GGZSWOCBSA-N
Chemical Structure
2D Structure
2D structure of 11,13-Dihydroivalin
CAS: 150150-61-1
CID: 13944074
Formula: C15H22O3
MW: 250.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight250.33
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass250.15689456
Monoisotopic Mass250.15689456
Topological Polar Surface Area46.5 Ų
Heavy Atom Count18
Formal Charge0
Complexity403
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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