4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one

C17H22O6 — CID 54696910

IUPAC4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one
SMILESCCCC(C)COc1c(O)c2cc(OCCO)ccc2oc1=O
InChIInChI=1S/C17H22O6/c1-3-4-11(2)10-22-16-15(19)13-9-12(21-8-7-18)5-6-14(13)23-17(16)20/h5-6,9,11,18-19H,3-4,7-8,10H2,1-2H3
InChIKeyJDCWBRHSYYFVTR-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.68
Rot. Bonds8

About 4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one

4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one (PubChem CID 54696910) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one
PubChem CID54696910
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one
SMILESCCCC(C)COc1c(O)c2cc(OCCO)ccc2oc1=O
InChIInChI=1S/C17H22O6/c1-3-4-11(2)10-22-16-15(19)13-9-12(21-8-7-18)5-6-14(13)23-17(16)20/h5-6,9,11,18-19H,3-4,7-8,10H2,1-2H3
InChIKeyJDCWBRHSYYFVTR-UHFFFAOYSA-N
XLogP2.68
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one?
The IUPAC name of 4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one (CID 54696910) is 4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one.
What is the SMILES notation for 4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one?
The canonical SMILES for 4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one is CCCC(C)COc1c(O)c2cc(OCCO)ccc2oc1=O.
What is the InChIKey of 4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one?
The InChIKey is JDCWBRHSYYFVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-3-4-11(2)10-22-16-15(19)13-9-12(21-8-7-18)5-6-14(13)23-17(16)20/h5-6,9,11,18-19H,3-4,7-8,10H2,1-2H3.
What are the key properties of 4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one?
4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one has a molecular weight of 322.36 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one is sourced from PubChem (CID 54696910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).