(3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid

C31H46O8SSi — CID 10875774

About (3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid

(3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid (PubChem CID 10875774) has the molecular formula C31H46O8SSi and a molecular weight of 606.85 g/mol. Its IUPAC name is (3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid
• PubChem CID: 10875774
• Molecular Formula: C31H46O8SSi
• Molecular Weight: 606.85 g/mol
• Exact Mass: 606.27
• IUPAC Name: (3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid
• SMILES: COc1ccc(CO[C@H]2C[C@@H](C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[C@H](S(=O)(=O)c3ccccc3)C2(C)C)cc1
• InChI: InChI=1S/C31H46O8SSi/c1-30(2,3)41(7,8)39-25(20-28(32)33)18-24-19-27(37-21-22-14-16-23(36-6)17-15-22)31(4,5)29(38-24)40(34,35)26-12-10-9-11-13-26/h9-17,24-25,27,29H,18-21H2,1-8H3,(H,32,33)/t24-,25-,27+,29-/m1/s1
• InChIKey: ZICKZWRIZJIARO-MCXWQWDOSA-N
• XLogP: 6.45
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.85
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid?

The IUPAC name of (3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid (CID 10875774) is (3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid.

What is the SMILES notation for (3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid?

The canonical SMILES for (3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid is COc1ccc(CO[C@H]2C[C@@H](C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[C@H](S(=O)(=O)c3ccccc3)C2(C)C)cc1.

What is the InChIKey of (3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid?

The InChIKey is ZICKZWRIZJIARO-MCXWQWDOSA-N. The full InChI is InChI=1S/C31H46O8SSi/c1-30(2,3)41(7,8)39-25(20-28(32)33)18-24-19-27(37-21-22-14-16-23(36-6)17-15-22)31(4,5)29(38-24)40(34,35)26-12-10-9-11-13-26/h9-17,24-25,27,29H,18-21H2,1-8H3,(H,32,33)/t24-,25-,27+,29-/m1/s1.

What are the key properties of (3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid?

(3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid has a molecular weight of 606.85 g/mol, XLogP of 6.45, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid is sourced from PubChem (CID 10875774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).