7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one

C19H24O5 — CID 23930357

IUPAC7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one
SMILESCC(/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1)=C\C(C)CCO
InChIInChI=1S/C19H24O5/c1-12(8-13(2)6-7-20)4-5-15-9-14-10-17(21)19(3,23)18(22)16(14)11-24-15/h4-5,8-11,13,18,20,22-23H,6-7H2,1-3H3/b5-4+,12-8+
InChIKeyAROQRNPRGIWLRE-CGJKORLASA-N
MW332.40 g/mol
LogP1.93
Rot. Bonds5

About 7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one

7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one (PubChem CID 23930357) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one.

Molecular Properties

Compound Name7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one
PubChem CID23930357
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one
SMILESCC(/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1)=C\C(C)CCO
InChIInChI=1S/C19H24O5/c1-12(8-13(2)6-7-20)4-5-15-9-14-10-17(21)19(3,23)18(22)16(14)11-24-15/h4-5,8-11,13,18,20,22-23H,6-7H2,1-3H3/b5-4+,12-8+
InChIKeyAROQRNPRGIWLRE-CGJKORLASA-N
XLogP1.93
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one?
The IUPAC name of 7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one (CID 23930357) is 7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one.
What is the SMILES notation for 7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one?
The canonical SMILES for 7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one is CC(/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1)=C\C(C)CCO.
What is the InChIKey of 7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one?
The InChIKey is AROQRNPRGIWLRE-CGJKORLASA-N. The full InChI is InChI=1S/C19H24O5/c1-12(8-13(2)6-7-20)4-5-15-9-14-10-17(21)19(3,23)18(22)16(14)11-24-15/h4-5,8-11,13,18,20,22-23H,6-7H2,1-3H3/b5-4+,12-8+.
What are the key properties of 7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one?
7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one has a molecular weight of 332.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one is sourced from PubChem (CID 23930357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).