[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2S,3S,5S)-3,5-dimethyl-2-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl benzoate

C78H86O16 — CID 88851096

About [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2S,3S,5S)-3,5-dimethyl-2-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2S,3S,5S)-3,5-dimethyl-2-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl benzoate (PubChem CID 88851096) has the molecular formula C78H86O16 and a molecular weight of 1279.53 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2S,3S,5S)-3,5-dimethyl-2-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2S,3S,5S)-3,5-dimethyl-2-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 88851096
• Molecular Formula: C78H86O16
• Molecular Weight: 1279.53 g/mol
• Exact Mass: 1278.59
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2S,3S,5S)-3,5-dimethyl-2-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl benzoate
• SMILES: C[C@H]1C[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](O[C@@H](CC3CCCCC3)C(=O)OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)C1
• InChI: InChI=1S/C78H86O16/c1-52-44-53(2)66(94-77-71(85-49-58-34-18-7-19-35-58)69(84-48-57-32-16-6-17-33-57)67(54(3)88-77)83-47-56-30-14-5-15-31-56)63(45-52)90-78-72(93-75(81)62-42-26-11-27-43-62)70(89-64(46-55-28-12-4-13-29-55)76(82)86-50-59-36-20-8-21-37-59)68(92-74(80)61-40-24-10-25-41-61)65(91-78)51-87-73(79)60-38-22-9-23-39-60/h5-11,14-27,30-43,52-55,63-72,77-78H,4,12-13,28-29,44-51H2,1-3H3/t52-,53-,54+,63+,64-,65+,66-,67-,68-,69-,70-,71+,72+,77-,78-/m0/s1
• InChIKey: XXZHBMMENFVCAS-AXWZGTMISA-N
• XLogP: 13.82
• TPSA: 179.04 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.53
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	0
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,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2S,3S,5S)-3,5-dimethyl-2-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2S,3S,5S)-3,5-dimethyl-2-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl benzoate (CID 88851096) is [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2S,3S,5S)-3,5-dimethyl-2-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2S,3S,5S)-3,5-dimethyl-2-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2S,3S,5S)-3,5-dimethyl-2-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl benzoate is C[C@H]1C[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](O[C@@H](CC3CCCCC3)C(=O)OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)C1.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2S,3S,5S)-3,5-dimethyl-2-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is XXZHBMMENFVCAS-AXWZGTMISA-N. The full InChI is InChI=1S/C78H86O16/c1-52-44-53(2)66(94-77-71(85-49-58-34-18-7-19-35-58)69(84-48-57-32-16-6-17-33-57)67(54(3)88-77)83-47-56-30-14-5-15-31-56)63(45-52)90-78-72(93-75(81)62-42-26-11-27-43-62)70(89-64(46-55-28-12-4-13-29-55)76(82)86-50-59-36-20-8-21-37-59)68(92-74(80)61-40-24-10-25-41-61)65(91-78)51-87-73(79)60-38-22-9-23-39-60/h5-11,14-27,30-43,52-55,63-72,77-78H,4,12-13,28-29,44-51H2,1-3H3/t52-,53-,54+,63+,64-,65+,66-,67-,68-,69-,70-,71+,72+,77-,78-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2S,3S,5S)-3,5-dimethyl-2-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2S,3S,5S)-3,5-dimethyl-2-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1279.53 g/mol, XLogP of 13.82, 27 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2S,3S,5S)-3,5-dimethyl-2-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 88851096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).