7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one

C11H10O5 — CID 58676736

IUPAC7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one
SMILESO=c1oc2cc(O)ccc2c(CO)c1CO
InChIInChI=1S/C11H10O5/c12-4-8-7-2-1-6(14)3-10(7)16-11(15)9(8)5-13/h1-3,12-14H,4-5H2
InChIKeyWFQDEIGIYSNSFY-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.48
Rot. Bonds2

About 7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one

7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one (PubChem CID 58676736) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one
PubChem CID58676736
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one
SMILESO=c1oc2cc(O)ccc2c(CO)c1CO
InChIInChI=1S/C11H10O5/c12-4-8-7-2-1-6(14)3-10(7)16-11(15)9(8)5-13/h1-3,12-14H,4-5H2
InChIKeyWFQDEIGIYSNSFY-UHFFFAOYSA-N
XLogP0.48
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.48
H-Bond Donors ≤ 53
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-3,4-bis(hydroxymethyl)chromen-2-one?
The IUPAC name of 7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one (CID 58676736) is 7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one.
What is the SMILES notation for 7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one?
The canonical SMILES for 7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one is O=c1oc2cc(O)ccc2c(CO)c1CO.
What is the InChIKey of 7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one?
The InChIKey is WFQDEIGIYSNSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c12-4-8-7-2-1-6(14)3-10(7)16-11(15)9(8)5-13/h1-3,12-14H,4-5H2.
What are the key properties of 7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one?
7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one has a molecular weight of 222.20 g/mol, XLogP of 0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one is sourced from PubChem (CID 58676736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).