2-(3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl)-6-methoxy-3,5-dimethylpyran-4-one

C21H32O6 — CID 163146653

IUPAC2-(3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl)-6-methoxy-3,5-dimethylpyran-4-one
SMILESCOc1oc(C=CC(C)(O)CCC(OC)C(C)=CC(C)O)c(C)c(=O)c1C
InChIInChI=1S/C21H32O6/c1-13(12-14(2)22)17(25-6)8-10-21(5,24)11-9-18-15(3)19(23)16(4)20(26-7)27-18/h9,11-12,14,17,22,24H,8,10H2,1-7H3
InChIKeyLVQGAOXDSKNQRU-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.15
Rot. Bonds9

About 2-(3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl)-6-methoxy-3,5-dimethylpyran-4-one

2-(3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl)-6-methoxy-3,5-dimethylpyran-4-one (PubChem CID 163146653) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-(3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl)-6-methoxy-3,5-dimethylpyran-4-one.

Molecular Properties

Compound Name2-(3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl)-6-methoxy-3,5-dimethylpyran-4-one
PubChem CID163146653
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name2-(3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl)-6-methoxy-3,5-dimethylpyran-4-one
SMILESCOc1oc(C=CC(C)(O)CCC(OC)C(C)=CC(C)O)c(C)c(=O)c1C
InChIInChI=1S/C21H32O6/c1-13(12-14(2)22)17(25-6)8-10-21(5,24)11-9-18-15(3)19(23)16(4)20(26-7)27-18/h9,11-12,14,17,22,24H,8,10H2,1-7H3
InChIKeyLVQGAOXDSKNQRU-UHFFFAOYSA-N
XLogP3.15
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl)-6-methoxy-3,5-dimethylpyran-4-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 2-(3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl)-6-methoxy-3,5-dimethylpyran-4-one?
The IUPAC name of 2-(3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl)-6-methoxy-3,5-dimethylpyran-4-one (CID 163146653) is 2-(3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl)-6-methoxy-3,5-dimethylpyran-4-one.
What is the SMILES notation for 2-(3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl)-6-methoxy-3,5-dimethylpyran-4-one?
The canonical SMILES for 2-(3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl)-6-methoxy-3,5-dimethylpyran-4-one is COc1oc(C=CC(C)(O)CCC(OC)C(C)=CC(C)O)c(C)c(=O)c1C.
What is the InChIKey of 2-(3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl)-6-methoxy-3,5-dimethylpyran-4-one?
The InChIKey is LVQGAOXDSKNQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-13(12-14(2)22)17(25-6)8-10-21(5,24)11-9-18-15(3)19(23)16(4)20(26-7)27-18/h9,11-12,14,17,22,24H,8,10H2,1-7H3.
What are the key properties of 2-(3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl)-6-methoxy-3,5-dimethylpyran-4-one?
2-(3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl)-6-methoxy-3,5-dimethylpyran-4-one has a molecular weight of 380.48 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl)-6-methoxy-3,5-dimethylpyran-4-one is sourced from PubChem (CID 163146653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).