7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one

C14H14O5 — CID 5324562

IUPAC7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one
SMILESCC(C)(O)C(=O)Cc1cc2ccc(=O)oc2cc1O
InChIInChI=1S/C14H14O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,15,18H,6H2,1-2H3
InChIKeyHCVVJUMQCNQCCT-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.38
Rot. Bonds3

About 7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one

7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one (PubChem CID 5324562) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one
PubChem CID5324562
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one
SMILESCC(C)(O)C(=O)Cc1cc2ccc(=O)oc2cc1O
InChIInChI=1S/C14H14O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,15,18H,6H2,1-2H3
InChIKeyHCVVJUMQCNQCCT-UHFFFAOYSA-N
XLogP1.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.38
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-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one?
The IUPAC name of 7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one (CID 5324562) is 7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one.
What is the SMILES notation for 7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one?
The canonical SMILES for 7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one is CC(C)(O)C(=O)Cc1cc2ccc(=O)oc2cc1O.
What is the InChIKey of 7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one?
The InChIKey is HCVVJUMQCNQCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,15,18H,6H2,1-2H3.
What are the key properties of 7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one?
7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one has a molecular weight of 262.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one is sourced from PubChem (CID 5324562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).