5,6-dihydroxy-2,3-dihydrochromen-4-one

C9H8O4 — CID 91664860

IUPAC5,6-dihydroxy-2,3-dihydrochromen-4-one
SMILESO=C1CCOc2ccc(O)c(O)c21
InChIInChI=1S/C9H8O4/c10-5-3-4-13-7-2-1-6(11)9(12)8(5)7/h1-2,11-12H,3-4H2
InChIKeyYWCRTOQATVKHKD-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.06
Rot. Bonds

About 5,6-dihydroxy-2,3-dihydrochromen-4-one

5,6-dihydroxy-2,3-dihydrochromen-4-one (PubChem CID 91664860) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 5,6-dihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5,6-dihydroxy-2,3-dihydrochromen-4-one
PubChem CID91664860
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name5,6-dihydroxy-2,3-dihydrochromen-4-one
SMILESO=C1CCOc2ccc(O)c(O)c21
InChIInChI=1S/C9H8O4/c10-5-3-4-13-7-2-1-6(11)9(12)8(5)7/h1-2,11-12H,3-4H2
InChIKeyYWCRTOQATVKHKD-UHFFFAOYSA-N
XLogP1.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of 5,6-dihydroxy-2,3-dihydrochromen-4-one (CID 91664860) is 5,6-dihydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5,6-dihydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 5,6-dihydroxy-2,3-dihydrochromen-4-one is O=C1CCOc2ccc(O)c(O)c21.
What is the InChIKey of 5,6-dihydroxy-2,3-dihydrochromen-4-one?
The InChIKey is YWCRTOQATVKHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-5-3-4-13-7-2-1-6(11)9(12)8(5)7/h1-2,11-12H,3-4H2.
What are the key properties of 5,6-dihydroxy-2,3-dihydrochromen-4-one?
5,6-dihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 180.16 g/mol, XLogP of 1.06, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 91664860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).