1-(5,6,7-trihydroxy-2,2-dimethylchromen-8-yl)ethanone

C13H14O5 — CID 150032259

IUPAC1-(5,6,7-trihydroxy-2,2-dimethylchromen-8-yl)ethanone
SMILESCC(=O)c1c(O)c(O)c(O)c2c1OC(C)(C)C=C2
InChIInChI=1S/C13H14O5/c1-6(14)8-10(16)11(17)9(15)7-4-5-13(2,3)18-12(7)8/h4-5,15-17H,1-3H3
InChIKeyDHMZIFICXJSNSX-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.19
Rot. Bonds1

About 1-(5,6,7-trihydroxy-2,2-dimethylchromen-8-yl)ethanone

1-(5,6,7-trihydroxy-2,2-dimethylchromen-8-yl)ethanone (PubChem CID 150032259) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-(5,6,7-trihydroxy-2,2-dimethylchromen-8-yl)ethanone.

Molecular Properties

Compound Name1-(5,6,7-trihydroxy-2,2-dimethylchromen-8-yl)ethanone
PubChem CID150032259
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name1-(5,6,7-trihydroxy-2,2-dimethylchromen-8-yl)ethanone
SMILESCC(=O)c1c(O)c(O)c(O)c2c1OC(C)(C)C=C2
InChIInChI=1S/C13H14O5/c1-6(14)8-10(16)11(17)9(15)7-4-5-13(2,3)18-12(7)8/h4-5,15-17H,1-3H3
InChIKeyDHMZIFICXJSNSX-UHFFFAOYSA-N
XLogP2.19
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-(5,6,7-trihydroxy-2,2-dimethylchromen-8-yl)ethanone?
The IUPAC name of 1-(5,6,7-trihydroxy-2,2-dimethylchromen-8-yl)ethanone (CID 150032259) is 1-(5,6,7-trihydroxy-2,2-dimethylchromen-8-yl)ethanone.
What is the SMILES notation for 1-(5,6,7-trihydroxy-2,2-dimethylchromen-8-yl)ethanone?
The canonical SMILES for 1-(5,6,7-trihydroxy-2,2-dimethylchromen-8-yl)ethanone is CC(=O)c1c(O)c(O)c(O)c2c1OC(C)(C)C=C2.
What is the InChIKey of 1-(5,6,7-trihydroxy-2,2-dimethylchromen-8-yl)ethanone?
The InChIKey is DHMZIFICXJSNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-6(14)8-10(16)11(17)9(15)7-4-5-13(2,3)18-12(7)8/h4-5,15-17H,1-3H3.
What are the key properties of 1-(5,6,7-trihydroxy-2,2-dimethylchromen-8-yl)ethanone?
1-(5,6,7-trihydroxy-2,2-dimethylchromen-8-yl)ethanone has a molecular weight of 250.25 g/mol, XLogP of 2.19, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7-trihydroxy-2,2-dimethylchromen-8-yl)ethanone is sourced from PubChem (CID 150032259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).