[2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate

C21H18O8 — CID 163008395

IUPAC[2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(OC)cc(OC(C)=O)cc3o2)cc1OC(C)=O
InChIInChI=1S/C21H18O8/c1-11(22)27-14-8-19(26-4)21-15(24)10-17(29-20(21)9-14)13-5-6-16(25-3)18(7-13)28-12(2)23/h5-10H,1-4H3
InChIKeyZGSHRRFZEZGUFJ-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.33
Rot. Bonds5

About [2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate

[2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate (PubChem CID 163008395) has the molecular formula C21H18O8 and a molecular weight of 398.37 g/mol. Its IUPAC name is [2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate
PubChem CID163008395
Molecular FormulaC21H18O8
Molecular Weight398.37 g/mol
Exact Mass398.10
IUPAC Name[2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(OC)cc(OC(C)=O)cc3o2)cc1OC(C)=O
InChIInChI=1S/C21H18O8/c1-11(22)27-14-8-19(26-4)21-15(24)10-17(29-20(21)9-14)13-5-6-16(25-3)18(7-13)28-12(2)23/h5-10H,1-4H3
InChIKeyZGSHRRFZEZGUFJ-UHFFFAOYSA-N
XLogP3.33
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate?
The IUPAC name of [2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate (CID 163008395) is [2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate?
The canonical SMILES for [2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate is COc1ccc(-c2cc(=O)c3c(OC)cc(OC(C)=O)cc3o2)cc1OC(C)=O.
What is the InChIKey of [2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate?
The InChIKey is ZGSHRRFZEZGUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O8/c1-11(22)27-14-8-19(26-4)21-15(24)10-17(29-20(21)9-14)13-5-6-16(25-3)18(7-13)28-12(2)23/h5-10H,1-4H3.
What are the key properties of [2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate?
[2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate has a molecular weight of 398.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 163008395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).