Diosbulbin B

CAT: 0127-OR1024235-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1024235-03Size:100 mg

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CAS Number

20086-06-0

Synonyms

(1S,3R,5S,6R,8R,11R,12S,13S) -3- (furan-3-yl) -5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione

Purity

97%

Smiles

C[C@@]12C[C@@H](O[C@@]13C[C@@H]([C@H]4[C@H]2C[C@@H]5C[C@H]4C(=O)O5)OC3=O)C6=COC=C6

Chemical Information

Diosbulbin B

CID 9974762 has been reported in Dioscorea bulbifera with data available.

CAS Number	20086-06-0
PubChem CID	15559043
IUPAC Name	3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione
Molecular Formula	C19H20O6
Molecular Weight	344.4
XLogP	1.9
Topological Polar Surface Area	75
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	25
Formal Charge	0
Complexity	662

SMILES

CC12CC(OC13CC(C4C2CC5CC4C(=O)O5)OC3=O)C6=COC=C6

InChI

InChI=1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3

InChIKey

QEANLIISUSNNDX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 20086-06-0

CID: 15559043

Formula: C19H20O6

MW: 344.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	344.4
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	344.12598835
Monoisotopic Mass	344.12598835
Topological Polar Surface Area	75 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	662
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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