Colupulone

CAT: 1596-AR-P01794-05Size: 150Dry Ice: NoHazardous: No

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CAT#:1596-AR-P01794-05Size:150

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CAS Number

468-27-9

Synonyms

3,5-dihydroxy-2-isobutyryl-4,6,6-tris (3-methylbut-2-en-1-yl) cyclohexa-2,4-dienone

Molecular Formula

C25H36O4

Molecular Weight

400.56

API Name

Phloroglucinol

Chemical Information

Colupulone

Colupulone is a beta-bitter acid in which the acyl group is specified as isobutanoyl. It is a conjugate acid of a colupulone(1-).

CAS Number	468-27-9
PubChem CID	373677
IUPAC Name	3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
Molecular Formula	C25H36O4
Molecular Weight	400.5
XLogP	6.5
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Heavy Atom Count	29
Formal Charge	0
Complexity	797

SMILES

CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O

InChI

InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3

InChIKey

UNCDMWKTFLUPHZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 468-27-9

CID: 373677

Formula: C25H36O4

MW: 400.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	400.5
XLogP3	6.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	400.26135963
Monoisotopic Mass	400.26135963
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	797
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