Pseudoaspidin

CAT: 1299-RM-P361100-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P361100-01Size:10 mg

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CAS Number

478-28-4

Synonyms

1,1'- (methylenebis (2,4-dihydroxy-6-methoxy-5-methyl-3,1-phenylene) ) bis (butan-1-one)

Molecular Formula

C25H32O8

Molecular Weight

460.52

Target Alternative Name

Pseudoaspidin

Product Name Synonym

1,1'- (methylenebis (2,4-dihydroxy-6-methoxy-5-methyl-3,1-phenylene) ) bis (butan-1-one)

Chemical Information

Pseudoaspidin

CAS Number	478-28-4
PubChem CID	5320755
IUPAC Name	1-[3-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
Molecular Formula	C25H32O8
Molecular Weight	460.5
XLogP	5.2
Topological Polar Surface Area	134
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Heavy Atom Count	33
Formal Charge	0
Complexity	600

SMILES

CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)C)OC

InChI

InChI=1S/C25H32O8/c1-7-9-16(26)18-22(30)14(20(28)12(3)24(18)32-5)11-15-21(29)13(4)25(33-6)19(23(15)31)17(27)10-8-2/h28-31H,7-11H2,1-6H3

InChIKey

ASBDWVACJRRBIZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 478-28-4

CID: 5320755

Formula: C25H32O8

MW: 460.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	460.5
XLogP3	5.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	460.20971797
Monoisotopic Mass	460.20971797
Topological Polar Surface Area	134 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	600
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HY-N2141	Pseudoaspidin
371864	Pseudoaspidin discontinued