[(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate

C24H30O7 — CID 132578379

IUPAC[(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate
SMILESCC[C@H](OC(C)=O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12
InChIInChI=1S/C24H30O7/c1-7-18(30-14(6)25)16-11-19(27)31-24-20(16)22(28)15(9-8-12(2)3)23(29)21(24)17(26)10-13(4)5/h8,11,13,18,28-29H,7,9-10H2,1-6H3/t18-/m0/s1
InChIKeyYOWZJSSQEMLPTC-SFHVURJKSA-N
MW430.50 g/mol
LogP4.96
Rot. Bonds8

About [(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate

[(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate (PubChem CID 132578379) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is [(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate
PubChem CID132578379
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name[(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate
SMILESCC[C@H](OC(C)=O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12
InChIInChI=1S/C24H30O7/c1-7-18(30-14(6)25)16-11-19(27)31-24-20(16)22(28)15(9-8-12(2)3)23(29)21(24)17(26)10-13(4)5/h8,11,13,18,28-29H,7,9-10H2,1-6H3/t18-/m0/s1
InChIKeyYOWZJSSQEMLPTC-SFHVURJKSA-N
XLogP4.96
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate 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 [(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate?
The IUPAC name of [(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate (CID 132578379) is [(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate.
What is the SMILES notation for [(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate?
The canonical SMILES for [(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate is CC[C@H](OC(C)=O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12.
What is the InChIKey of [(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate?
The InChIKey is YOWZJSSQEMLPTC-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30O7/c1-7-18(30-14(6)25)16-11-19(27)31-24-20(16)22(28)15(9-8-12(2)3)23(29)21(24)17(26)10-13(4)5/h8,11,13,18,28-29H,7,9-10H2,1-6H3/t18-/m0/s1.
What are the key properties of [(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate?
[(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate has a molecular weight of 430.50 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate is sourced from PubChem (CID 132578379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).