(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one

C45H50O6SSi — CID 10876392

About (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one

(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one (PubChem CID 10876392) has the molecular formula C45H50O6SSi and a molecular weight of 747.04 g/mol. Its IUPAC name is (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one.

Molecular Properties

• Compound Name: (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one
• PubChem CID: 10876392
• Molecular Formula: C45H50O6SSi
• Molecular Weight: 747.04 g/mol
• Exact Mass: 746.31
• IUPAC Name: (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one
• SMILES: COc1ccc(CO[C@H]2[C@H](Sc3ccccc3)O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C45H50O6SSi/c1-44(2,3)53(5,6)51-41-40(46)39(50-43(52-38-25-17-10-18-26-38)42(41)48-31-33-27-29-37(47-4)30-28-33)32-49-45(34-19-11-7-12-20-34,35-21-13-8-14-22-35)36-23-15-9-16-24-36/h7-30,39,41-43H,31-32H2,1-6H3/t39-,41+,42-,43+/m1/s1
• InChIKey: NCDBWBYPVIAIIT-UBBMYLNBSA-N
• XLogP: 10.07
• TPSA: 63.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.04
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one?

The IUPAC name of (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one (CID 10876392) is (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one.

What is the SMILES notation for (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one?

The canonical SMILES for (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one is COc1ccc(CO[C@H]2[C@H](Sc3ccccc3)O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)[C@@H]2O[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one?

The InChIKey is NCDBWBYPVIAIIT-UBBMYLNBSA-N. The full InChI is InChI=1S/C45H50O6SSi/c1-44(2,3)53(5,6)51-41-40(46)39(50-43(52-38-25-17-10-18-26-38)42(41)48-31-33-27-29-37(47-4)30-28-33)32-49-45(34-19-11-7-12-20-34,35-21-13-8-14-22-35)36-23-15-9-16-24-36/h7-30,39,41-43H,31-32H2,1-6H3/t39-,41+,42-,43+/m1/s1.

What are the key properties of (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one?

(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one has a molecular weight of 747.04 g/mol, XLogP of 10.07, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one is sourced from PubChem (CID 10876392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).