(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol

C29H36O5SSi — CID 139261170

About (2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol

(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol (PubChem CID 139261170) has the molecular formula C29H36O5SSi and a molecular weight of 524.76 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
• PubChem CID: 139261170
• Molecular Formula: C29H36O5SSi
• Molecular Weight: 524.76 g/mol
• Exact Mass: 524.21
• IUPAC Name: (2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
• SMILES: Cc1ccc(S[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C29H36O5SSi/c1-20-15-17-21(18-16-20)35-28-27(32)26(31)25(30)24(34-28)19-33-36(29(2,3)4,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,24-28,30-32H,19H2,1-4H3/t24-,25+,26+,27-,28+/m1/s1
• InChIKey: RKWSUZOTMDWCFN-JYIVOWJTSA-N
• XLogP: 3.47
• TPSA: 79.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.76
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol (CID 139261170) is (2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol is Cc1ccc(S[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of (2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?

The InChIKey is RKWSUZOTMDWCFN-JYIVOWJTSA-N. The full InChI is InChI=1S/C29H36O5SSi/c1-20-15-17-21(18-16-20)35-28-27(32)26(31)25(30)24(34-28)19-33-36(29(2,3)4,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,24-28,30-32H,19H2,1-4H3/t24-,25+,26+,27-,28+/m1/s1.

What are the key properties of (2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?

(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol has a molecular weight of 524.76 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 139261170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).