4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one

C33H38O11 — CID 102154463

IUPAC4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one
SMILESCCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(=O)CC)=C2O)c(O)c(Cc2cc(C(=O)CC)c(O)cc2OC)c1O
InChIInChI=1S/C33H38O11/c1-7-10-22(36)25-28(39)17(12-15-11-16(20(34)8-2)23(37)14-24(15)44-6)27(38)18(29(25)40)13-19-30(41)26(21(35)9-3)32(43)33(4,5)31(19)42/h11,14,37-42H,7-10,12-13H2,1-6H3
InChIKeyBFBQJSUVRPWHMF-UHFFFAOYSA-N
MW610.66 g/mol
LogP5.44
Rot. Bonds12

About 4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one

4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one (PubChem CID 102154463) has the molecular formula C33H38O11 and a molecular weight of 610.66 g/mol. Its IUPAC name is 4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one
PubChem CID102154463
Molecular FormulaC33H38O11
Molecular Weight610.66 g/mol
Exact Mass610.24
IUPAC Name4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one
SMILESCCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(=O)CC)=C2O)c(O)c(Cc2cc(C(=O)CC)c(O)cc2OC)c1O
InChIInChI=1S/C33H38O11/c1-7-10-22(36)25-28(39)17(12-15-11-16(20(34)8-2)23(37)14-24(15)44-6)27(38)18(29(25)40)13-19-30(41)26(21(35)9-3)32(43)33(4,5)31(19)42/h11,14,37-42H,7-10,12-13H2,1-6H3
InChIKeyBFBQJSUVRPWHMF-UHFFFAOYSA-N
XLogP5.44
TPSA198.89 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 55.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one (CID 102154463) is 4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one is CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(=O)CC)=C2O)c(O)c(Cc2cc(C(=O)CC)c(O)cc2OC)c1O.
What is the InChIKey of 4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one?
The InChIKey is BFBQJSUVRPWHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O11/c1-7-10-22(36)25-28(39)17(12-15-11-16(20(34)8-2)23(37)14-24(15)44-6)27(38)18(29(25)40)13-19-30(41)26(21(35)9-3)32(43)33(4,5)31(19)42/h11,14,37-42H,7-10,12-13H2,1-6H3.
What are the key properties of 4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one?
4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one has a molecular weight of 610.66 g/mol, XLogP of 5.44, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 102154463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).