[(2R,3R,6S)-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C53H40O17 — CID 134839533

IUPAC[(2R,3R,6S)-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
SMILESCC(=O)Oc1ccc(-c2oc3cc(O)cc(OC(C)=O)c3c(=O)c2O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C53H40O17/c1-30(54)63-38-25-23-32(24-26-38)44-46(43(57)42-39(64-31(2)55)27-37(56)28-40(42)65-44)70-53-48(69-52(61)36-21-13-6-14-22-36)47(68-51(60)35-19-11-5-12-20-35)45(67-50(59)34-17-9-4-10-18-34)41(66-53)29-62-49(58)33-15-7-3-8-16-33/h3-28,41,45,47-48,53,56H,29H2,1-2H3/t41-,45-,47?,48?,53+/m1/s1
InChIKeyYYJWKAHEPQMLQO-MTRVMCQBSA-N
MW948.89 g/mol
LogP7.65
Rot. Bonds14

About [(2R,3R,6S)-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[(2R,3R,6S)-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 134839533) has the molecular formula C53H40O17 and a molecular weight of 948.89 g/mol. Its IUPAC name is [(2R,3R,6S)-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,6S)-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
PubChem CID134839533
Molecular FormulaC53H40O17
Molecular Weight948.89 g/mol
Exact Mass948.23
IUPAC Name[(2R,3R,6S)-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
SMILESCC(=O)Oc1ccc(-c2oc3cc(O)cc(OC(C)=O)c3c(=O)c2O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C53H40O17/c1-30(54)63-38-25-23-32(24-26-38)44-46(43(57)42-39(64-31(2)55)27-37(56)28-40(42)65-44)70-53-48(69-52(61)36-21-13-6-14-22-36)47(68-51(60)35-19-11-5-12-20-35)45(67-50(59)34-17-9-4-10-18-34)41(66-53)29-62-49(58)33-15-7-3-8-16-33/h3-28,41,45,47-48,53,56H,29H2,1-2H3/t41-,45-,47?,48?,53+/m1/s1
InChIKeyYYJWKAHEPQMLQO-MTRVMCQBSA-N
XLogP7.65
TPSA226.70 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.89
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S)-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,6S)-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 134839533) is [(2R,3R,6S)-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,6S)-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,6S)-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is CC(=O)Oc1ccc(-c2oc3cc(O)cc(OC(C)=O)c3c(=O)c2O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R,6S)-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The InChIKey is YYJWKAHEPQMLQO-MTRVMCQBSA-N. The full InChI is InChI=1S/C53H40O17/c1-30(54)63-38-25-23-32(24-26-38)44-46(43(57)42-39(64-31(2)55)27-37(56)28-40(42)65-44)70-53-48(69-52(61)36-21-13-6-14-22-36)47(68-51(60)35-19-11-5-12-20-35)45(67-50(59)34-17-9-4-10-18-34)41(66-53)29-62-49(58)33-15-7-3-8-16-33/h3-28,41,45,47-48,53,56H,29H2,1-2H3/t41-,45-,47?,48?,53+/m1/s1.
What are the key properties of [(2R,3R,6S)-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
[(2R,3R,6S)-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 948.89 g/mol, XLogP of 7.65, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S)-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 134839533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).