(3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate

C13H10O7 — CID 19928858

IUPAC(3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate
SMILESCC(=O)Oc1c(OC(C)=O)c2c(O)cccc2oc1=O
InChIInChI=1S/C13H10O7/c1-6(14)18-11-10-8(16)4-3-5-9(10)20-13(17)12(11)19-7(2)15/h3-5,16H,1-2H3
InChIKeyJJFATEPTEHFSOL-UHFFFAOYSA-N
MW278.22 g/mol
LogP1.35
Rot. Bonds2

About (3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate

(3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate (PubChem CID 19928858) has the molecular formula C13H10O7 and a molecular weight of 278.22 g/mol. Its IUPAC name is (3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate
PubChem CID19928858
Molecular FormulaC13H10O7
Molecular Weight278.22 g/mol
Exact Mass278.04
IUPAC Name(3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate
SMILESCC(=O)Oc1c(OC(C)=O)c2c(O)cccc2oc1=O
InChIInChI=1S/C13H10O7/c1-6(14)18-11-10-8(16)4-3-5-9(10)20-13(17)12(11)19-7(2)15/h3-5,16H,1-2H3
InChIKeyJJFATEPTEHFSOL-UHFFFAOYSA-N
XLogP1.35
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate?
The IUPAC name of (3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate (CID 19928858) is (3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate.
What is the SMILES notation for (3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate?
The canonical SMILES for (3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate is CC(=O)Oc1c(OC(C)=O)c2c(O)cccc2oc1=O.
What is the InChIKey of (3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate?
The InChIKey is JJFATEPTEHFSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O7/c1-6(14)18-11-10-8(16)4-3-5-9(10)20-13(17)12(11)19-7(2)15/h3-5,16H,1-2H3.
What are the key properties of (3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate?
(3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate has a molecular weight of 278.22 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate is sourced from PubChem (CID 19928858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).