[(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(4-butoxy-3-hydroxyphenyl)-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate

C54H46O16 — CID 118970575

About [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(4-butoxy-3-hydroxyphenyl)-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate

[(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(4-butoxy-3-hydroxyphenyl)-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 118970575) has the molecular formula C54H46O16 and a molecular weight of 950.95 g/mol. Its IUPAC name is [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(4-butoxy-3-hydroxyphenyl)-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(4-butoxy-3-hydroxyphenyl)-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 118970575
• Molecular Formula: C54H46O16
• Molecular Weight: 950.95 g/mol
• Exact Mass: 950.28
• IUPAC Name: [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(4-butoxy-3-hydroxyphenyl)-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CCCCOc1ccc(-c2oc3cc(O[C@@H]4OC(COC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)C(OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)cc(O)c3c(=O)c2OC)cc1O
• InChI: InChI=1S/C54H46O16/c1-3-4-27-63-40-26-25-36(28-38(40)55)45-47(62-2)44(57)43-39(56)29-37(30-41(43)66-45)65-54-49(70-53(61)35-23-15-8-16-24-35)48(69-52(60)34-21-13-7-14-22-34)46(68-51(59)33-19-11-6-12-20-33)42(67-54)31-64-50(58)32-17-9-5-10-18-32/h5-26,28-30,42,46,48-49,54-56H,3-4,27,31H2,1-2H3/t42?,46-,48?,49+,54-/m1/s1
• InChIKey: VTJVILXADNSGLR-GCMRECJTSA-N
• XLogP: 8.70
• TPSA: 212.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.95
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(4-butoxy-3-hydroxyphenyl)-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(4-butoxy-3-hydroxyphenyl)-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate (CID 118970575) is [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(4-butoxy-3-hydroxyphenyl)-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(4-butoxy-3-hydroxyphenyl)-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(4-butoxy-3-hydroxyphenyl)-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate is CCCCOc1ccc(-c2oc3cc(O[C@@H]4OC(COC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)C(OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)cc(O)c3c(=O)c2OC)cc1O.

What is the InChIKey of [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(4-butoxy-3-hydroxyphenyl)-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is VTJVILXADNSGLR-GCMRECJTSA-N. The full InChI is InChI=1S/C54H46O16/c1-3-4-27-63-40-26-25-36(28-38(40)55)45-47(62-2)44(57)43-39(56)29-37(30-41(43)66-45)65-54-49(70-53(61)35-23-15-8-16-24-35)48(69-52(60)34-21-13-7-14-22-34)46(68-51(59)33-19-11-6-12-20-33)42(67-54)31-64-50(58)32-17-9-5-10-18-32/h5-26,28-30,42,46,48-49,54-56H,3-4,27,31H2,1-2H3/t42?,46-,48?,49+,54-/m1/s1.

What are the key properties of [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(4-butoxy-3-hydroxyphenyl)-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate?

[(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(4-butoxy-3-hydroxyphenyl)-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 950.95 g/mol, XLogP of 8.70, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(4-butoxy-3-hydroxyphenyl)-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 118970575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).