[(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate

C75H76O23 — CID 140517971

About [(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate

[(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 140517971) has the molecular formula C75H76O23 and a molecular weight of 1345.41 g/mol. Its IUPAC name is [(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 140517971
• Molecular Formula: C75H76O23
• Molecular Weight: 1345.41 g/mol
• Exact Mass: 1344.48
• IUPAC Name: [(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CC(=O)OCC1O[C@H](O[C@@H]2C(OC(=O)c3ccccc3)[C@@H](OC3[C@@H](OCc4ccccc4)OC(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)OC(COC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C75H76O23/c1-47(76)84-45-59-62(89-48(2)77)65(90-49(3)78)68(91-50(4)79)74(93-59)97-66-63(95-71(81)56-36-22-10-23-37-56)60(46-87-70(80)55-34-20-9-21-35-55)94-75(69(66)96-72(82)57-38-24-11-25-39-57)98-67-64(86-42-53-30-16-7-17-31-53)61(85-41-52-28-14-6-15-29-52)58(44-83-40-51-26-12-5-13-27-51)92-73(67)88-43-54-32-18-8-19-33-54/h5-39,58-69,73-75H,40-46H2,1-4H3/t58?,59?,60?,61-,62-,63-,64+,65+,66+,67?,68?,69?,73+,74-,75-/m1/s1
• InChIKey: CXDGHIXCWHDBDI-OMPZFGIQSA-N
• XLogP: 9.20
• TPSA: 267.17 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.41
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate (CID 140517971) is [(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate is CC(=O)OCC1O[C@H](O[C@@H]2C(OC(=O)c3ccccc3)[C@@H](OC3[C@@H](OCc4ccccc4)OC(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)OC(COC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is CXDGHIXCWHDBDI-OMPZFGIQSA-N. The full InChI is InChI=1S/C75H76O23/c1-47(76)84-45-59-62(89-48(2)77)65(90-49(3)78)68(91-50(4)79)74(93-59)97-66-63(95-71(81)56-36-22-10-23-37-56)60(46-87-70(80)55-34-20-9-21-35-55)94-75(69(66)96-72(82)57-38-24-11-25-39-57)98-67-64(86-42-53-30-16-7-17-31-53)61(85-41-52-28-14-6-15-29-52)58(44-83-40-51-26-12-5-13-27-51)92-73(67)88-43-54-32-18-8-19-33-54/h5-39,58-69,73-75H,40-46H2,1-4H3/t58?,59?,60?,61-,62-,63-,64+,65+,66+,67?,68?,69?,73+,74-,75-/m1/s1.

What are the key properties of [(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?

[(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1345.41 g/mol, XLogP of 9.20, 29 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 140517971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).