[(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

C35H46O6SSi — CID 73293533

About [(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

[(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (PubChem CID 73293533) has the molecular formula C35H46O6SSi and a molecular weight of 622.90 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
• PubChem CID: 73293533
• Molecular Formula: C35H46O6SSi
• Molecular Weight: 622.90 g/mol
• Exact Mass: 622.28
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]1Sc1ccc(C)cc1
• InChI: InChI=1S/C35H46O6SSi/c1-25-18-20-29(21-19-25)42-34-33(40-26(2)36)32(38-23-28-16-12-9-13-17-28)31(37-22-27-14-10-8-11-15-27)30(41-34)24-39-43(6,7)35(3,4)5/h8-21,30-34H,22-24H2,1-7H3/t30-,31-,32+,33+,34-/m1/s1
• InChIKey: CAIZZDGQVOUJGC-ZYSDIQSLSA-N
• XLogP: 7.94
• TPSA: 63.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.90
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
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 [(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (CID 73293533) is [(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]1Sc1ccc(C)cc1.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?

The InChIKey is CAIZZDGQVOUJGC-ZYSDIQSLSA-N. The full InChI is InChI=1S/C35H46O6SSi/c1-25-18-20-29(21-19-25)42-34-33(40-26(2)36)32(38-23-28-16-12-9-13-17-28)31(37-22-27-14-10-8-11-15-27)30(41-34)24-39-43(6,7)35(3,4)5/h8-21,30-34H,22-24H2,1-7H3/t30-,31-,32+,33+,34-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?

[(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate has a molecular weight of 622.90 g/mol, XLogP of 7.94, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 73293533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).