[(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate

C68H54O19 — CID 88591087

About [(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate

[(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 88591087) has the molecular formula C68H54O19 and a molecular weight of 1175.16 g/mol. Its IUPAC name is [(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 88591087
• Molecular Formula: C68H54O19
• Molecular Weight: 1175.16 g/mol
• Exact Mass: 1174.33
• IUPAC Name: [(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: O=C(OCC1O[C@H](O[C@@]2(COC(=O)c3ccccc3)O[C@H](COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C68H54O19/c69-59(44-25-9-1-10-26-44)77-41-52-54(81-62(72)47-31-15-4-16-32-47)56(83-64(74)49-35-19-6-20-36-49)57(84-65(75)50-37-21-7-22-38-50)67(80-52)87-68(43-79-61(71)46-29-13-3-14-30-46)58(85-66(76)51-39-23-8-24-40-51)55(82-63(73)48-33-17-5-18-34-48)53(86-68)42-78-60(70)45-27-11-2-12-28-45/h1-40,52-58,67H,41-43H2/t52?,53-,54-,55?,56+,57?,58-,67-,68-/m1/s1
• InChIKey: AKIVKIDZMLQJCH-IKTCTTAGSA-N
• XLogP: 9.52
• TPSA: 238.09 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.16
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 88591087) is [(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate is O=C(OCC1O[C@H](O[C@@]2(COC(=O)c3ccccc3)O[C@H](COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is AKIVKIDZMLQJCH-IKTCTTAGSA-N. The full InChI is InChI=1S/C68H54O19/c69-59(44-25-9-1-10-26-44)77-41-52-54(81-62(72)47-31-15-4-16-32-47)56(83-64(74)49-35-19-6-20-36-49)57(84-65(75)50-37-21-7-22-38-50)67(80-52)87-68(43-79-61(71)46-29-13-3-14-30-46)58(85-66(76)51-39-23-8-24-40-51)55(82-63(73)48-33-17-5-18-34-48)53(86-68)42-78-60(70)45-27-11-2-12-28-45/h1-40,52-58,67H,41-43H2/t52?,53-,54-,55?,56+,57?,58-,67-,68-/m1/s1.

What are the key properties of [(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate?

[(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1175.16 g/mol, XLogP of 9.52, 21 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 88591087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).