(2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol

C41H74O9SSi2 — CID 134845592

About (2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol

(2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol (PubChem CID 134845592) has the molecular formula C41H74O9SSi2 and a molecular weight of 799.27 g/mol. Its IUPAC name is (2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol.

Molecular Properties

• Compound Name: (2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol
• PubChem CID: 134845592
• Molecular Formula: C41H74O9SSi2
• Molecular Weight: 799.27 g/mol
• Exact Mass: 798.46
• IUPAC Name: (2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol
• SMILES: C=C([C@H](C)CC(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@@H]1O[C@H](C[C@H]2COC(C)(C)O2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C41H74O9SSi2/c1-29(24-31(50-53(14,15)40(6,7)8)20-19-23-47-52(12,13)39(3,4)5)30(2)35(42)26-36-34(28-51(43,44)33-21-17-16-18-22-33)38(45-11)37(48-36)25-32-27-46-41(9,10)49-32/h16-18,21-22,29,31-32,34-38,42H,2,19-20,23-28H2,1,3-15H3/t29-,31?,32+,34+,35-,36+,37-,38-/m1/s1
• InChIKey: NDLUBQPUPZXYOM-AAZOACFFSA-N
• XLogP: 8.93
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.27
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol?

The IUPAC name of (2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol (CID 134845592) is (2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol.

What is the SMILES notation for (2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol?

The canonical SMILES for (2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol is C=C([C@H](C)CC(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@@H]1O[C@H](C[C@H]2COC(C)(C)O2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1.

What is the InChIKey of (2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol?

The InChIKey is NDLUBQPUPZXYOM-AAZOACFFSA-N. The full InChI is InChI=1S/C41H74O9SSi2/c1-29(24-31(50-53(14,15)40(6,7)8)20-19-23-47-52(12,13)39(3,4)5)30(2)35(42)26-36-34(28-51(43,44)33-21-17-16-18-22-33)38(45-11)37(48-36)25-32-27-46-41(9,10)49-32/h16-18,21-22,29,31-32,34-38,42H,2,19-20,23-28H2,1,3-15H3/t29-,31?,32+,34+,35-,36+,37-,38-/m1/s1.

What are the key properties of (2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol?

(2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol has a molecular weight of 799.27 g/mol, XLogP of 8.93, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol is sourced from PubChem (CID 134845592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).