[3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

C45H56O11S — CID 118056817

About [3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

[3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (PubChem CID 118056817) has the molecular formula C45H56O11S and a molecular weight of 805.00 g/mol. Its IUPAC name is [3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.

Molecular Properties

• Compound Name: [3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
• PubChem CID: 118056817
• Molecular Formula: C45H56O11S
• Molecular Weight: 805.00 g/mol
• Exact Mass: 804.35
• IUPAC Name: [3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
• SMILES: C=C1C(C)CC(CCCOC(=O)C(C)(C)C)OC1C[C@@H]1O[C@H](CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)C1CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C45H56O11S/c1-30-25-34(21-16-24-52-44(48)45(3,4)5)54-38(31(30)2)27-39-37(29-57(49,50)36-22-14-9-15-23-36)41(51-6)40(56-39)26-35(55-43(47)33-19-12-8-13-20-33)28-53-42(46)32-17-10-7-11-18-32/h7-15,17-20,22-23,30,34-35,37-41H,2,16,21,24-29H2,1,3-6H3/t30?,34?,35?,37?,38?,39-,40+,41+/m0/s1
• InChIKey: KEZOSTYDRGTKHO-LVKDQFIESA-N
• XLogP: 7.44
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.00
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?

The IUPAC name of [3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (CID 118056817) is [3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.

What is the SMILES notation for [3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?

The canonical SMILES for [3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is C=C1C(C)CC(CCCOC(=O)C(C)(C)C)OC1C[C@@H]1O[C@H](CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)C1CS(=O)(=O)c1ccccc1.

What is the InChIKey of [3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?

The InChIKey is KEZOSTYDRGTKHO-LVKDQFIESA-N. The full InChI is InChI=1S/C45H56O11S/c1-30-25-34(21-16-24-52-44(48)45(3,4)5)54-38(31(30)2)27-39-37(29-57(49,50)36-22-14-9-15-23-36)41(51-6)40(56-39)26-35(55-43(47)33-19-12-8-13-20-33)28-53-42(46)32-17-10-7-11-18-32/h7-15,17-20,22-23,30,34-35,37-41H,2,16,21,24-29H2,1,3-6H3/t30?,34?,35?,37?,38?,39-,40+,41+/m0/s1.

What are the key properties of [3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?

[3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate has a molecular weight of 805.00 g/mol, XLogP of 7.44, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is sourced from PubChem (CID 118056817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).