[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-(3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl)oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate

C45H48O10S — CID 171040021

About [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-(3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl)oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-(3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl)oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate (PubChem CID 171040021) has the molecular formula C45H48O10S and a molecular weight of 780.94 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-(3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl)oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-(3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl)oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
• PubChem CID: 171040021
• Molecular Formula: C45H48O10S
• Molecular Weight: 780.94 g/mol
• Exact Mass: 780.30
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-(3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl)oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
• SMILES: CCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(CC2CCCCC2)C(=O)OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C45H48O10S/c1-2-56-45-40(55-43(48)35-26-16-7-17-27-35)39(52-36(28-31-18-8-3-9-19-31)44(49)50-29-32-20-10-4-11-21-32)38(54-42(47)34-24-14-6-15-25-34)37(53-45)30-51-41(46)33-22-12-5-13-23-33/h4-7,10-17,20-27,31,36-40,45H,2-3,8-9,18-19,28-30H2,1H3/t36?,37-,38+,39+,40-,45+/m1/s1
• InChIKey: YYYMOUZAOSPUSU-KHRNOHFRSA-N
• XLogP: 8.24
• TPSA: 123.66 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.94
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-(3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl)oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-(3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl)oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate (CID 171040021) is [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-(3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl)oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-(3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl)oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate is CCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(CC2CCCCC2)C(=O)OCc2ccccc2)[C@H]1OC(=O)c1ccccc1.

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

The InChIKey is YYYMOUZAOSPUSU-KHRNOHFRSA-N. The full InChI is InChI=1S/C45H48O10S/c1-2-56-45-40(55-43(48)35-26-16-7-17-27-35)39(52-36(28-31-18-8-3-9-19-31)44(49)50-29-32-20-10-4-11-21-32)38(54-42(47)34-24-14-6-15-25-34)37(53-45)30-51-41(46)33-22-12-5-13-23-33/h4-7,10-17,20-27,31,36-40,45H,2-3,8-9,18-19,28-30H2,1H3/t36?,37-,38+,39+,40-,45+/m1/s1.

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

[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-(3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl)oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate has a molecular weight of 780.94 g/mol, XLogP of 8.24, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-(3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl)oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 171040021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).