4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one

C24H30O9 — CID 163058696

IUPAC4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCCCC(=O)C1=C(O)C(C)(C)C(=O)C(Oc2c(O)c(C(=O)CCC)c(O)c(C)c2OC)=C1O
InChIInChI=1S/C24H30O9/c1-7-9-12(25)14-16(27)11(3)19(32-6)20(17(14)28)33-21-18(29)15(13(26)10-8-2)22(30)24(4,5)23(21)31/h27-30H,7-10H2,1-6H3
InChIKeyIRWFPDOREDJRLN-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.34
Rot. Bonds9

About 4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one

4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 163058696) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is 4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
PubChem CID163058696
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCCCC(=O)C1=C(O)C(C)(C)C(=O)C(Oc2c(O)c(C(=O)CCC)c(O)c(C)c2OC)=C1O
InChIInChI=1S/C24H30O9/c1-7-9-12(25)14-16(27)11(3)19(32-6)20(17(14)28)33-21-18(29)15(13(26)10-8-2)22(30)24(4,5)23(21)31/h27-30H,7-10H2,1-6H3
InChIKeyIRWFPDOREDJRLN-UHFFFAOYSA-N
XLogP4.34
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one (CID 163058696) is 4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one is CCCC(=O)C1=C(O)C(C)(C)C(=O)C(Oc2c(O)c(C(=O)CCC)c(O)c(C)c2OC)=C1O.
What is the InChIKey of 4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is IRWFPDOREDJRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O9/c1-7-9-12(25)14-16(27)11(3)19(32-6)20(17(14)28)33-21-18(29)15(13(26)10-8-2)22(30)24(4,5)23(21)31/h27-30H,7-10H2,1-6H3.
What are the key properties of 4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one?
4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 462.50 g/mol, XLogP of 4.34, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 163058696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).