2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol

C37H46O5SSi — CID 102338745

About 2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol

2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol (PubChem CID 102338745) has the molecular formula C37H46O5SSi and a molecular weight of 630.92 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol
• PubChem CID: 102338745
• Molecular Formula: C37H46O5SSi
• Molecular Weight: 630.92 g/mol
• Exact Mass: 630.28
• IUPAC Name: 2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OCc2ccccc2)[C@@H](CCO)O[C@@H](Sc2ccccc2)[C@H]1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C37H46O5SSi/c1-37(2,3)44(4,5)42-34-33(39-25-27-14-8-6-9-15-27)32(22-23-38)41-36(43-31-18-10-7-11-19-31)35(34)40-26-28-20-21-29-16-12-13-17-30(29)24-28/h6-21,24,32-36,38H,22-23,25-26H2,1-5H3/t32-,33-,34+,35+,36+/m1/s1
• InChIKey: OFYZMAJCDHMFPO-DKQOGILZSA-N
• XLogP: 8.60
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.92
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
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 2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol?

The IUPAC name of 2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol (CID 102338745) is 2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol.

What is the SMILES notation for 2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol?

The canonical SMILES for 2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol is CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OCc2ccccc2)[C@@H](CCO)O[C@@H](Sc2ccccc2)[C@H]1OCc1ccc2ccccc2c1.

What is the InChIKey of 2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol?

The InChIKey is OFYZMAJCDHMFPO-DKQOGILZSA-N. The full InChI is InChI=1S/C37H46O5SSi/c1-37(2,3)44(4,5)42-34-33(39-25-27-14-8-6-9-15-27)32(22-23-38)41-36(43-31-18-10-7-11-19-31)35(34)40-26-28-20-21-29-16-12-13-17-30(29)24-28/h6-21,24,32-36,38H,22-23,25-26H2,1-5H3/t32-,33-,34+,35+,36+/m1/s1.

What are the key properties of 2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol?

2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol has a molecular weight of 630.92 g/mol, XLogP of 8.60, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol is sourced from PubChem (CID 102338745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).