8-Epixanthatin

CAT: 0607-BA3212-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0607-BA3212-1Size:1 mg

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CAS Number

30890-35-8

Form

A solid

Molecular Formula

C15H18O3

Molecular Weight

246.30

Shipping Conditions

Blue ice

Storage Conditions

4°C, protect from light.

Chemical Information

8-epi-Xanthatin

8-Epixanthatin has been reported in Xanthium orientale and Xanthium strumarium with data available.

CAS Number	30890-35-8
PubChem CID	11694445
IUPAC Name	(3aR,7S,8aR)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
Molecular Formula	C15H18O3
Molecular Weight	246.30
XLogP	2.1
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	18
Formal Charge	0
Complexity	456

SMILES

C[C@H]1C[C@@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2

InChI

InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14+/m0/s1

InChIKey

RBRPTFMVULVGIC-MDKNCZOUSA-N

Chemical Structure

2D Structure

CAS: 30890-35-8

CID: 11694445

Formula: C15H18O3

MW: 246.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	246.30
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	246.125594432
Monoisotopic Mass	246.125594432
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	456
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes