[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[7-hexanoyloxy-3-(4-hexanoyloxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl benzoate

C61H56O16 — CID 10855165

About [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[7-hexanoyloxy-3-(4-hexanoyloxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[7-hexanoyloxy-3-(4-hexanoyloxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 10855165) has the molecular formula C61H56O16 and a molecular weight of 1045.10 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[7-hexanoyloxy-3-(4-hexanoyloxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[7-hexanoyloxy-3-(4-hexanoyloxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 10855165
• Molecular Formula: C61H56O16
• Molecular Weight: 1045.10 g/mol
• Exact Mass: 1044.36
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[7-hexanoyloxy-3-(4-hexanoyloxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CCCCCC(=O)Oc1ccc(-c2coc3c(O[C@@H]4O[C@H](COC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)c(OC(=O)CCCCC)ccc3c2=O)cc1
• InChI: InChI=1S/C61H56O16/c1-3-5-11-29-49(62)71-44-33-31-39(32-34-44)46-37-69-52-45(51(46)64)35-36-47(72-50(63)30-12-6-4-2)53(52)77-61-56(76-60(68)43-27-19-10-20-28-43)55(75-59(67)42-25-17-9-18-26-42)54(74-58(66)41-23-15-8-16-24-41)48(73-61)38-70-57(65)40-21-13-7-14-22-40/h7-10,13-28,31-37,48,54-56,61H,3-6,11-12,29-30,38H2,1-2H3/t48-,54-,55+,56-,61+/m1/s1
• InChIKey: BYKQMDNTIFFQSB-DIBBOEOMSA-N
• XLogP: 11.07
• TPSA: 206.47 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.10
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
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'}, {'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-[7-hexanoyloxy-3-(4-hexanoyloxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[7-hexanoyloxy-3-(4-hexanoyloxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl benzoate (CID 10855165) is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[7-hexanoyloxy-3-(4-hexanoyloxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[7-hexanoyloxy-3-(4-hexanoyloxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[7-hexanoyloxy-3-(4-hexanoyloxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl benzoate is CCCCCC(=O)Oc1ccc(-c2coc3c(O[C@@H]4O[C@H](COC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)c(OC(=O)CCCCC)ccc3c2=O)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[7-hexanoyloxy-3-(4-hexanoyloxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is BYKQMDNTIFFQSB-DIBBOEOMSA-N. The full InChI is InChI=1S/C61H56O16/c1-3-5-11-29-49(62)71-44-33-31-39(32-34-44)46-37-69-52-45(51(46)64)35-36-47(72-50(63)30-12-6-4-2)53(52)77-61-56(76-60(68)43-27-19-10-20-28-43)55(75-59(67)42-25-17-9-18-26-42)54(74-58(66)41-23-15-8-16-24-41)48(73-61)38-70-57(65)40-21-13-7-14-22-40/h7-10,13-28,31-37,48,54-56,61H,3-6,11-12,29-30,38H2,1-2H3/t48-,54-,55+,56-,61+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[7-hexanoyloxy-3-(4-hexanoyloxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[7-hexanoyloxy-3-(4-hexanoyloxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1045.10 g/mol, XLogP of 11.07, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[7-hexanoyloxy-3-(4-hexanoyloxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 10855165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).