[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate

C21H14O8 — CID 1269245

IUPAC[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate
SMILESCOc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(C)=O
InChIInChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3
InChIKeyJGZOXTSCOZGQNQ-UHFFFAOYSA-N
MW394.34 g/mol
LogP3.63
Rot. Bonds4

About [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate

[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate (PubChem CID 1269245) has the molecular formula C21H14O8 and a molecular weight of 394.34 g/mol. Its IUPAC name is [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate.

Molecular Properties

Compound Name[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate
PubChem CID1269245
Molecular FormulaC21H14O8
Molecular Weight394.34 g/mol
Exact Mass394.07
IUPAC Name[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate
SMILESCOc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(C)=O
InChIInChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3
InChIKeyJGZOXTSCOZGQNQ-UHFFFAOYSA-N
XLogP3.63
TPSA105.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate?
The IUPAC name of [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate (CID 1269245) is [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate.
What is the SMILES notation for [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate?
The canonical SMILES for [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate is COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(C)=O.
What is the InChIKey of [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate?
The InChIKey is JGZOXTSCOZGQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3.
What are the key properties of [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate?
[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate has a molecular weight of 394.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate is sourced from PubChem (CID 1269245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).