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Colupulone

CAT: 0572-TRC-C214755-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C214755-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
468-27-9
Synonyms
Colupulone A; Colupulone I
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
CC(C)C(=O)C1=C(O)C(=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O)CC=C(C)C
Molecular Formula
C25 H36 O4
Molecular Weight
400.55
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
Additionnal Information
IUPAC name: 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

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 Number468-27-9
PubChem CID373677
IUPAC Name3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
Molecular FormulaC25H36O4
Molecular Weight400.5
XLogP6.5
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity797
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
2D structure of Colupulone
CAS: 468-27-9
CID: 373677
Formula: C25H36O4
MW: 400.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.5
XLogP36.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass400.26135963
Monoisotopic Mass400.26135963
Topological Polar Surface Area74.6 Ų
Heavy Atom Count29
Formal Charge0
Complexity797
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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