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

C27H28O11 — CID 15736243

IUPAC[5-acetyloxy-2-(4-acetyloxyphenyl)-3,6,7-trimethoxy-4-oxochromen-8-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1c(OC)c(OC)c(OC(C)=O)c2c(=O)c(OC)c(-c3ccc(OC(C)=O)cc3)oc12
InChIInChI=1S/C27H28O11/c1-8-13(2)27(31)38-26-22-18(21(36-15(4)29)24(33-6)25(26)34-7)19(30)23(32-5)20(37-22)16-9-11-17(12-10-16)35-14(3)28/h9-13H,8H2,1-7H3
InChIKeyCZUMPBGRGPUWMT-UHFFFAOYSA-N
MW528.51 g/mol
LogP4.29
Rot. Bonds9

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

[5-acetyloxy-2-(4-acetyloxyphenyl)-3,6,7-trimethoxy-4-oxochromen-8-yl] 2-methylbutanoate (PubChem CID 15736243) has the molecular formula C27H28O11 and a molecular weight of 528.51 g/mol. Its IUPAC name is [5-acetyloxy-2-(4-acetyloxyphenyl)-3,6,7-trimethoxy-4-oxochromen-8-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[5-acetyloxy-2-(4-acetyloxyphenyl)-3,6,7-trimethoxy-4-oxochromen-8-yl] 2-methylbutanoate
PubChem CID15736243
Molecular FormulaC27H28O11
Molecular Weight528.51 g/mol
Exact Mass528.16
IUPAC Name[5-acetyloxy-2-(4-acetyloxyphenyl)-3,6,7-trimethoxy-4-oxochromen-8-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1c(OC)c(OC)c(OC(C)=O)c2c(=O)c(OC)c(-c3ccc(OC(C)=O)cc3)oc12
InChIInChI=1S/C27H28O11/c1-8-13(2)27(31)38-26-22-18(21(36-15(4)29)24(33-6)25(26)34-7)19(30)23(32-5)20(37-22)16-9-11-17(12-10-16)35-14(3)28/h9-13H,8H2,1-7H3
InChIKeyCZUMPBGRGPUWMT-UHFFFAOYSA-N
XLogP4.29
TPSA136.80 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 [5-acetyloxy-2-(4-acetyloxyphenyl)-3,6,7-trimethoxy-4-oxochromen-8-yl] 2-methylbutanoate?
The IUPAC name of [5-acetyloxy-2-(4-acetyloxyphenyl)-3,6,7-trimethoxy-4-oxochromen-8-yl] 2-methylbutanoate (CID 15736243) is [5-acetyloxy-2-(4-acetyloxyphenyl)-3,6,7-trimethoxy-4-oxochromen-8-yl] 2-methylbutanoate.
What is the SMILES notation for [5-acetyloxy-2-(4-acetyloxyphenyl)-3,6,7-trimethoxy-4-oxochromen-8-yl] 2-methylbutanoate?
The canonical SMILES for [5-acetyloxy-2-(4-acetyloxyphenyl)-3,6,7-trimethoxy-4-oxochromen-8-yl] 2-methylbutanoate is CCC(C)C(=O)Oc1c(OC)c(OC)c(OC(C)=O)c2c(=O)c(OC)c(-c3ccc(OC(C)=O)cc3)oc12.
What is the InChIKey of [5-acetyloxy-2-(4-acetyloxyphenyl)-3,6,7-trimethoxy-4-oxochromen-8-yl] 2-methylbutanoate?
The InChIKey is CZUMPBGRGPUWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O11/c1-8-13(2)27(31)38-26-22-18(21(36-15(4)29)24(33-6)25(26)34-7)19(30)23(32-5)20(37-22)16-9-11-17(12-10-16)35-14(3)28/h9-13H,8H2,1-7H3.
What are the key properties of [5-acetyloxy-2-(4-acetyloxyphenyl)-3,6,7-trimethoxy-4-oxochromen-8-yl] 2-methylbutanoate?
[5-acetyloxy-2-(4-acetyloxyphenyl)-3,6,7-trimethoxy-4-oxochromen-8-yl] 2-methylbutanoate has a molecular weight of 528.51 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-2-(4-acetyloxyphenyl)-3,6,7-trimethoxy-4-oxochromen-8-yl] 2-methylbutanoate is sourced from PubChem (CID 15736243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).