(7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate

C12H10O6 — CID 19929885

IUPAC(7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate
SMILESCOc1c(OC(C)=O)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C12H10O6/c1-6(13)17-11-10(16-2)8-4-3-7(14)5-9(8)18-12(11)15/h3-5,14H,1-2H3
InChIKeyOIMGTXKCCAMSKB-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.43
Rot. Bonds2

About (7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate

(7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate (PubChem CID 19929885) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is (7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate.

Molecular Properties

Compound Name(7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate
PubChem CID19929885
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Name(7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate
SMILESCOc1c(OC(C)=O)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C12H10O6/c1-6(13)17-11-10(16-2)8-4-3-7(14)5-9(8)18-12(11)15/h3-5,14H,1-2H3
InChIKeyOIMGTXKCCAMSKB-UHFFFAOYSA-N
XLogP1.43
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-4-methoxy-2-oxochromen-3-yl) acetate?
The IUPAC name of (7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate (CID 19929885) is (7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate.
What is the SMILES notation for (7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate?
The canonical SMILES for (7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate is COc1c(OC(C)=O)c(=O)oc2cc(O)ccc12.
What is the InChIKey of (7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate?
The InChIKey is OIMGTXKCCAMSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6/c1-6(13)17-11-10(16-2)8-4-3-7(14)5-9(8)18-12(11)15/h3-5,14H,1-2H3.
What are the key properties of (7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate?
(7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate has a molecular weight of 250.21 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate is sourced from PubChem (CID 19929885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).