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

C55H46O15 — CID 42603409

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

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[5-hexanoyloxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 42603409) has the molecular formula C55H46O15 and a molecular weight of 946.96 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[5-hexanoyloxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[5-hexanoyloxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 42603409
• Molecular Formula: C55H46O15
• Molecular Weight: 946.96 g/mol
• Exact Mass: 946.28
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[5-hexanoyloxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CCCCCC(=O)Oc1cc(O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc2oc(-c3ccc(O)cc3)cc(=O)c12
• InChI: InChI=1S/C55H46O15/c1-2-3-8-25-46(58)66-44-31-40(30-43-47(44)41(57)32-42(65-43)34-26-28-39(56)29-27-34)64-55-50(70-54(62)38-23-15-7-16-24-38)49(69-53(61)37-21-13-6-14-22-37)48(68-52(60)36-19-11-5-12-20-36)45(67-55)33-63-51(59)35-17-9-4-10-18-35/h4-7,9-24,26-32,45,48-50,55-56H,2-3,8,25,33H2,1H3/t45-,48-,49+,50-,55-/m1/s1
• InChIKey: JYSJKHQENVNLMZ-HYOSKDOYSA-N
• XLogP: 9.29
• TPSA: 200.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.96
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	1
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[5-hexanoyloxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate (CID 42603409) is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[5-hexanoyloxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[5-hexanoyloxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate is CCCCCC(=O)Oc1cc(O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc2oc(-c3ccc(O)cc3)cc(=O)c12.

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

The InChIKey is JYSJKHQENVNLMZ-HYOSKDOYSA-N. The full InChI is InChI=1S/C55H46O15/c1-2-3-8-25-46(58)66-44-31-40(30-43-47(44)41(57)32-42(65-43)34-26-28-39(56)29-27-34)64-55-50(70-54(62)38-23-15-7-16-24-38)49(69-53(61)37-21-13-6-14-22-37)48(68-52(60)36-19-11-5-12-20-36)45(67-55)33-63-51(59)35-17-9-4-10-18-35/h4-7,9-24,26-32,45,48-50,55-56H,2-3,8,25,33H2,1H3/t45-,48-,49+,50-,55-/m1/s1.

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

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[5-hexanoyloxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 946.96 g/mol, XLogP of 9.29, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[5-hexanoyloxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 42603409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).