Adlupulone

CAT: 1596-AR-P01795-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P01795-02Size:25 Units

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CAS Number

31769-60-5

Synonyms

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

Molecular Formula

C26H38O4

Molecular Weight

414.59

API Name

Phloroglucinol

Chemical Information

Adlupulone

Adlupulone is a beta-bitter acid in which the acyl group is specified as 2-methylbutanoyl. It is a conjugate acid of an adlupulone(1-).

CAS Number	31769-60-5
PubChem CID	9909740
IUPAC Name	3,5-dihydroxy-2-(2-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
Molecular Formula	C26H38O4
Molecular Weight	414.6
XLogP	6.9
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Heavy Atom Count	30
Formal Charge	0
Complexity	814

SMILES

CCC(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/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3

InChIKey

QXPOWGXRDUFAQW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 31769-60-5

CID: 9909740

Formula: C26H38O4

MW: 414.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	414.6
XLogP3	6.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Exact Mass	414.27700969
Monoisotopic Mass	414.27700969
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	814
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FA172850	Adlupulone