[6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate

C23H22O10 — CID 10742532

IUPAC[6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
SMILESCOc1ccc(-c2oc3c(OC)c(OC)c(OC(C)=O)c(OC(C)=O)c3c(=O)c2OC)cc1
InChIInChI=1S/C23H22O10/c1-11(24)31-19-15-16(26)20(28-4)17(13-7-9-14(27-3)10-8-13)33-18(15)21(29-5)22(30-6)23(19)32-12(2)25/h7-10H,1-6H3
InChIKeyQDJJQGUTWZWNIQ-UHFFFAOYSA-N
MW458.42 g/mol
LogP3.35
Rot. Bonds7

About [6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate

[6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate (PubChem CID 10742532) has the molecular formula C23H22O10 and a molecular weight of 458.42 g/mol. Its IUPAC name is [6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate.

Molecular Properties

Compound Name[6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
PubChem CID10742532
Molecular FormulaC23H22O10
Molecular Weight458.42 g/mol
Exact Mass458.12
IUPAC Name[6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
SMILESCOc1ccc(-c2oc3c(OC)c(OC)c(OC(C)=O)c(OC(C)=O)c3c(=O)c2OC)cc1
InChIInChI=1S/C23H22O10/c1-11(24)31-19-15-16(26)20(28-4)17(13-7-9-14(27-3)10-8-13)33-18(15)21(29-5)22(30-6)23(19)32-12(2)25/h7-10H,1-6H3
InChIKeyQDJJQGUTWZWNIQ-UHFFFAOYSA-N
XLogP3.35
TPSA119.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate?
The IUPAC name of [6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate (CID 10742532) is [6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate.
What is the SMILES notation for [6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate?
The canonical SMILES for [6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate is COc1ccc(-c2oc3c(OC)c(OC)c(OC(C)=O)c(OC(C)=O)c3c(=O)c2OC)cc1.
What is the InChIKey of [6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate?
The InChIKey is QDJJQGUTWZWNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O10/c1-11(24)31-19-15-16(26)20(28-4)17(13-7-9-14(27-3)10-8-13)33-18(15)21(29-5)22(30-6)23(19)32-12(2)25/h7-10H,1-6H3.
What are the key properties of [6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate?
[6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate has a molecular weight of 458.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate is sourced from PubChem (CID 10742532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).