[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate

C54H46O16 — CID 10677340

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

[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 10677340) has the molecular formula C54H46O16 and a molecular weight of 950.95 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 10677340
• Molecular Formula: C54H46O16
• Molecular Weight: 950.95 g/mol
• Exact Mass: 950.28
• IUPAC Name: [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](O)O[C@@H]2COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C54H46O16/c1-33-41(65-48(56)35-22-10-3-11-23-35)43(66-49(57)36-24-12-4-13-25-36)46(69-52(60)39-30-18-7-19-31-39)54(63-33)70-42-40(32-62-47(55)34-20-8-2-9-21-34)64-53(61)45(68-51(59)38-28-16-6-17-29-38)44(42)67-50(58)37-26-14-5-15-27-37/h2-31,33,40-46,53-54,61H,32H2,1H3/t33-,40-,41+,42-,43+,44+,45+,46-,53+,54-/m1/s1
• InChIKey: FTJMYKMQGNZYAW-ISKGJBEJSA-N
• XLogP: 6.82
• TPSA: 205.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.95
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 10677340) is [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate.

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

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

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

The InChIKey is FTJMYKMQGNZYAW-ISKGJBEJSA-N. The full InChI is InChI=1S/C54H46O16/c1-33-41(65-48(56)35-22-10-3-11-23-35)43(66-49(57)36-24-12-4-13-25-36)46(69-52(60)39-30-18-7-19-31-39)54(63-33)70-42-40(32-62-47(55)34-20-8-2-9-21-34)64-53(61)45(68-51(59)38-28-16-6-17-29-38)44(42)67-50(58)37-26-14-5-15-27-37/h2-31,33,40-46,53-54,61H,32H2,1H3/t33-,40-,41+,42-,43+,44+,45+,46-,53+,54-/m1/s1.

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

[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 950.95 g/mol, XLogP of 6.82, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 10677340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).