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4-Epi-isoinuviscolide

CAT: 0572-TRC-E588857-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E588857-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
68832-39-3
Hazard Statement
No Data Available
Smiles
CC1=C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]3[C@H]1CC[C@]3(C)O
Molecular Formula
C15 H20 O3
Molecular Weight
248.317
InChI
InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h6,10-13,17H,2,4-5,7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1
Additionnal Information
IUPAC name: (3aS,5aR,8S,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
Shipping Conditions
Room Temperature

Chemical Information

4-Epi-Isoinuviscolide

4-epiisoinuviscolide is a sesquiterpene lactone that is 3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8 and a methylidene group at position 3 (the 3aR,4aR,5S,7aR,9aS stereoisomer). It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a tertiary alcohol, an organic heterotricyclic compound, a gamma-lactone and a sesquiterpene lactone.

CAS Number68832-39-3
PubChem CID53320574
IUPAC Name(3aS,5aR,8S,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
Molecular FormulaC15H20O3
Molecular Weight248.32
XLogP1.6
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count18
Formal Charge0
Complexity451
SMILES
CC1=C[C@H]2[C@H](C[C@@H]3[C@H]1CC[C@]3(C)O)C(=C)C(=O)O2
InChI
InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h6,10-13,17H,2,4-5,7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1
InChIKey
APMKESKZWHNIDJ-PFFFPCNUSA-N
Chemical Structure
2D Structure
2D structure of 4-Epi-Isoinuviscolide
CAS: 68832-39-3
CID: 53320574
Formula: C15H20O3
MW: 248.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight248.32
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass248.14124450
Monoisotopic Mass248.14124450
Topological Polar Surface Area46.5 Ų
Heavy Atom Count18
Formal Charge0
Complexity451
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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