7-(3,4-dihydroxy-4-methylpentyl)-6-methoxychromen-2-one

C16H20O5 — CID 86577754

IUPAC7-(3,4-dihydroxy-4-methylpentyl)-6-methoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2cc1CCC(O)C(C)(C)O
InChIInChI=1S/C16H20O5/c1-16(2,19)14(17)6-4-10-9-13-11(8-12(10)20-3)5-7-15(18)21-13/h5,7-9,14,17,19H,4,6H2,1-3H3
InChIKeyIDLWGQWXKMXGNV-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.87
Rot. Bonds5

About 7-(3,4-dihydroxy-4-methylpentyl)-6-methoxychromen-2-one

7-(3,4-dihydroxy-4-methylpentyl)-6-methoxychromen-2-one (PubChem CID 86577754) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 7-(3,4-dihydroxy-4-methylpentyl)-6-methoxychromen-2-one.

Molecular Properties

Compound Name7-(3,4-dihydroxy-4-methylpentyl)-6-methoxychromen-2-one
PubChem CID86577754
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name7-(3,4-dihydroxy-4-methylpentyl)-6-methoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2cc1CCC(O)C(C)(C)O
InChIInChI=1S/C16H20O5/c1-16(2,19)14(17)6-4-10-9-13-11(8-12(10)20-3)5-7-15(18)21-13/h5,7-9,14,17,19H,4,6H2,1-3H3
InChIKeyIDLWGQWXKMXGNV-UHFFFAOYSA-N
XLogP1.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydroxy-4-methylpentyl)-6-methoxychromen-2-one?
The IUPAC name of 7-(3,4-dihydroxy-4-methylpentyl)-6-methoxychromen-2-one (CID 86577754) is 7-(3,4-dihydroxy-4-methylpentyl)-6-methoxychromen-2-one.
What is the SMILES notation for 7-(3,4-dihydroxy-4-methylpentyl)-6-methoxychromen-2-one?
The canonical SMILES for 7-(3,4-dihydroxy-4-methylpentyl)-6-methoxychromen-2-one is COc1cc2ccc(=O)oc2cc1CCC(O)C(C)(C)O.
What is the InChIKey of 7-(3,4-dihydroxy-4-methylpentyl)-6-methoxychromen-2-one?
The InChIKey is IDLWGQWXKMXGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-16(2,19)14(17)6-4-10-9-13-11(8-12(10)20-3)5-7-15(18)21-13/h5,7-9,14,17,19H,4,6H2,1-3H3.
What are the key properties of 7-(3,4-dihydroxy-4-methylpentyl)-6-methoxychromen-2-one?
7-(3,4-dihydroxy-4-methylpentyl)-6-methoxychromen-2-one has a molecular weight of 292.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydroxy-4-methylpentyl)-6-methoxychromen-2-one is sourced from PubChem (CID 86577754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).