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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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 Number	68832-39-3
PubChem CID	53320574
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 Formula	C15H20O3
Molecular Weight	248.32
XLogP	1.6
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	18
Formal Charge	0
Complexity	451

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

CAS: 68832-39-3

CID: 53320574

Formula: C15H20O3

MW: 248.32

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	248.32
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	248.14124450
Monoisotopic Mass	248.14124450
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	451
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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4-Epi-isoinuviscolide

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