6Alpha-Hydroxytomentosin

CAT: 0926-HZB67622-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-HZB67622-02Size:10 mg

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CAS Number

1232676-22-0

Smiles

COCC1=CC=C (C=C1) S (=O) (=O) Cl

Molecular Formula

C15H20O4

Molecular Weight

264.32 g/mol

Controlled

Chemical Information

6beta-Hydroxytomentosin

CAS Number	1232676-22-0
PubChem CID	46849500
IUPAC Name	(3aS,4S,7S,8aR)-4-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
Molecular Formula	C15H20O4
Molecular Weight	264.32
XLogP	0.8
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	19
Formal Charge	0
Complexity	449

SMILES

C[C@H]1C[C@@H]2[C@H]([C@H](C=C1CCC(=O)C)O)C(=C)C(=O)O2

InChI

InChI=1S/C15H20O4/c1-8-6-13-14(10(3)15(18)19-13)12(17)7-11(8)5-4-9(2)16/h7-8,12-14,17H,3-6H2,1-2H3/t8-,12-,13+,14-/m0/s1

InChIKey

ZKFQTXFRYQAIAT-IOEYQFCTSA-N

Chemical Structure

2D Structure

CAS: 1232676-22-0

CID: 46849500

Formula: C15H20O4

MW: 264.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	264.32
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	264.13615911
Monoisotopic Mass	264.13615911
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	449
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
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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