[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate

C47H84O11S2Si2 — CID 58991076

About [(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate

[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate (PubChem CID 58991076) has the molecular formula C47H84O11S2Si2 and a molecular weight of 945.48 g/mol. Its IUPAC name is [(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate
• PubChem CID: 58991076
• Molecular Formula: C47H84O11S2Si2
• Molecular Weight: 945.48 g/mol
• Exact Mass: 944.50
• IUPAC Name: [(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate
• SMILES: C=C1C[C@H](CCCC)OC1CC[C@H](C[C@@H](C)C(=C)C(O)C[C@@H]1O[C@H](C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1)OS(C)(=O)=O
• InChI: InChI=1S/C47H84O11S2Si2/c1-17-18-22-36-28-34(3)42(55-36)26-25-37(57-59(12,49)50)27-33(2)35(4)41(48)30-43-40(32-60(51,52)39-23-20-19-21-24-39)45(53-11)44(56-43)29-38(58-62(15,16)47(8,9)10)31-54-61(13,14)46(5,6)7/h19-21,23-24,33,36-38,40-45,48H,3-4,17-18,22,25-32H2,1-2,5-16H3/t33-,36+,37-,38-,40+,41?,42?,43+,44-,45-/m1/s1
• InChIKey: JRFZKGFLNNOOMQ-NZBIHTNCSA-N
• XLogP: 10.02
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.48
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate?

The IUPAC name of [(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate (CID 58991076) is [(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate.

What is the SMILES notation for [(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate?

The canonical SMILES for [(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate is C=C1C[C@H](CCCC)OC1CC[C@H](C[C@@H](C)C(=C)C(O)C[C@@H]1O[C@H](C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1)OS(C)(=O)=O.

What is the InChIKey of [(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate?

The InChIKey is JRFZKGFLNNOOMQ-NZBIHTNCSA-N. The full InChI is InChI=1S/C47H84O11S2Si2/c1-17-18-22-36-28-34(3)42(55-36)26-25-37(57-59(12,49)50)27-33(2)35(4)41(48)30-43-40(32-60(51,52)39-23-20-19-21-24-39)45(53-11)44(56-43)29-38(58-62(15,16)47(8,9)10)31-54-61(13,14)46(5,6)7/h19-21,23-24,33,36-38,40-45,48H,3-4,17-18,22,25-32H2,1-2,5-16H3/t33-,36+,37-,38-,40+,41?,42?,43+,44-,45-/m1/s1.

What are the key properties of [(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate?

[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate has a molecular weight of 945.48 g/mol, XLogP of 10.02, 25 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate is sourced from PubChem (CID 58991076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).