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

C53H50O15 — CID 22867609

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

[(2R,3S,4S,5R,6S)-6-(3-acetyloxy-4-octoxy-2-oxochromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 22867609) has the molecular formula C53H50O15 and a molecular weight of 926.97 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-4-octoxy-2-oxochromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-4-octoxy-2-oxochromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• PubChem CID: 22867609
• Molecular Formula: C53H50O15
• Molecular Weight: 926.97 g/mol
• Exact Mass: 926.31
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-4-octoxy-2-oxochromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• SMILES: CCCCCCCCOc1c(OC(C)=O)c(=O)oc2cc(O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)ccc12
• InChI: InChI=1S/C53H50O15/c1-3-4-5-6-7-20-31-60-43-40-30-29-39(32-41(40)64-52(59)46(43)62-34(2)54)63-53-47(68-51(58)38-27-18-11-19-28-38)45(67-50(57)37-25-16-10-17-26-37)44(66-49(56)36-23-14-9-15-24-36)42(65-53)33-61-48(55)35-21-12-8-13-22-35/h8-19,21-30,32,42,44-45,47,53H,3-7,20,31,33H2,1-2H3/t42-,44+,45+,47-,53-/m1/s1
• InChIKey: GDWHYTXOSVGDLX-ORGFCULISA-N
• XLogP: 9.10
• TPSA: 189.40 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.97
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-4-octoxy-2-oxochromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-4-octoxy-2-oxochromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 22867609) is [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-4-octoxy-2-oxochromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-4-octoxy-2-oxochromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-4-octoxy-2-oxochromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is CCCCCCCCOc1c(OC(C)=O)c(=O)oc2cc(O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)ccc12.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-4-octoxy-2-oxochromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The InChIKey is GDWHYTXOSVGDLX-ORGFCULISA-N. The full InChI is InChI=1S/C53H50O15/c1-3-4-5-6-7-20-31-60-43-40-30-29-39(32-41(40)64-52(59)46(43)62-34(2)54)63-53-47(68-51(58)38-27-18-11-19-28-38)45(67-50(57)37-25-16-10-17-26-37)44(66-49(56)36-23-14-9-15-24-36)42(65-53)33-61-48(55)35-21-12-8-13-22-35/h8-19,21-30,32,42,44-45,47,53H,3-7,20,31,33H2,1-2H3/t42-,44+,45+,47-,53-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-4-octoxy-2-oxochromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6S)-6-(3-acetyloxy-4-octoxy-2-oxochromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 926.97 g/mol, XLogP of 9.10, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-(3-acetyloxy-4-octoxy-2-oxochromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 22867609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).