[(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

C51H50O16 — CID 89404794

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

[(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 89404794) has the molecular formula C51H50O16 and a molecular weight of 918.95 g/mol. Its IUPAC name is [(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 89404794
• Molecular Formula: C51H50O16
• Molecular Weight: 918.95 g/mol
• Exact Mass: 918.31
• IUPAC Name: [(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CCCCO[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C51H50O16/c1-2-3-29-59-50-44(66-49(58)36-27-17-8-18-28-36)42(64-47(56)34-23-13-6-14-24-34)40(38(62-50)31-60-45(54)32-19-9-4-10-20-32)67-51-43(65-48(57)35-25-15-7-16-26-35)41(39(53)37(30-52)61-51)63-46(55)33-21-11-5-12-22-33/h4-28,37-44,50-53H,2-3,29-31H2,1H3/t37?,38?,39-,40+,41-,42-,43?,44?,50+,51-/m0/s1
• InChIKey: SCDKHDNZTNZYIV-CVSZNUAMSA-N
• XLogP: 5.75
• TPSA: 208.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.95
LogP ≤ 5	5.75
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,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 89404794) is [(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is CCCCO[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

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

The InChIKey is SCDKHDNZTNZYIV-CVSZNUAMSA-N. The full InChI is InChI=1S/C51H50O16/c1-2-3-29-59-50-44(66-49(58)36-27-17-8-18-28-36)42(64-47(56)34-23-13-6-14-24-34)40(38(62-50)31-60-45(54)32-19-9-4-10-20-32)67-51-43(65-48(57)35-25-15-7-16-26-35)41(39(53)37(30-52)61-51)63-46(55)33-21-11-5-12-22-33/h4-28,37-44,50-53H,2-3,29-31H2,1H3/t37?,38?,39-,40+,41-,42-,43?,44?,50+,51-/m0/s1.

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

[(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 918.95 g/mol, XLogP of 5.75, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 89404794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).