N-[[(2R,3S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-7-propan-2-yloxy-2,3,6,7-tetrahydrooxepin-4-yl]methyl]-4-methylbenzenesulfonamide

C31H47NO6SSi — CID 122231158

About N-[[(2R,3S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-7-propan-2-yloxy-2,3,6,7-tetrahydrooxepin-4-yl]methyl]-4-methylbenzenesulfonamide

N-[[(2R,3S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-7-propan-2-yloxy-2,3,6,7-tetrahydrooxepin-4-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 122231158) has the molecular formula C31H47NO6SSi and a molecular weight of 589.87 g/mol. Its IUPAC name is N-[[(2R,3S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-7-propan-2-yloxy-2,3,6,7-tetrahydrooxepin-4-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,3S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-7-propan-2-yloxy-2,3,6,7-tetrahydrooxepin-4-yl]methyl]-4-methylbenzenesulfonamide
• PubChem CID: 122231158
• Molecular Formula: C31H47NO6SSi
• Molecular Weight: 589.87 g/mol
• Exact Mass: 589.29
• IUPAC Name: N-[[(2R,3S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-7-propan-2-yloxy-2,3,6,7-tetrahydrooxepin-4-yl]methyl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)NCC2=CC[C@H](OC(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OCc2ccccc2)cc1
• InChI: InChI=1S/C31H47NO6SSi/c1-23(2)37-29-19-16-26(20-32-39(33,34)27-17-14-24(3)15-18-27)30(35-21-25-12-10-9-11-13-25)28(38-29)22-36-40(7,8)31(4,5)6/h9-18,23,28-30,32H,19-22H2,1-8H3/t28-,29-,30+/m1/s1
• InChIKey: YBAXNUNYSKGAHE-OCBJUFRSSA-N
• XLogP: 6.35
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.87
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-7-propan-2-yloxy-2,3,6,7-tetrahydrooxepin-4-yl]methyl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[[(2R,3S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-7-propan-2-yloxy-2,3,6,7-tetrahydrooxepin-4-yl]methyl]-4-methylbenzenesulfonamide (CID 122231158) is N-[[(2R,3S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-7-propan-2-yloxy-2,3,6,7-tetrahydrooxepin-4-yl]methyl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[[(2R,3S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-7-propan-2-yloxy-2,3,6,7-tetrahydrooxepin-4-yl]methyl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[[(2R,3S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-7-propan-2-yloxy-2,3,6,7-tetrahydrooxepin-4-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2=CC[C@H](OC(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OCc2ccccc2)cc1.

What is the InChIKey of N-[[(2R,3S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-7-propan-2-yloxy-2,3,6,7-tetrahydrooxepin-4-yl]methyl]-4-methylbenzenesulfonamide?

The InChIKey is YBAXNUNYSKGAHE-OCBJUFRSSA-N. The full InChI is InChI=1S/C31H47NO6SSi/c1-23(2)37-29-19-16-26(20-32-39(33,34)27-17-14-24(3)15-18-27)30(35-21-25-12-10-9-11-13-25)28(38-29)22-36-40(7,8)31(4,5)6/h9-18,23,28-30,32H,19-22H2,1-8H3/t28-,29-,30+/m1/s1.

What are the key properties of N-[[(2R,3S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-7-propan-2-yloxy-2,3,6,7-tetrahydrooxepin-4-yl]methyl]-4-methylbenzenesulfonamide?

N-[[(2R,3S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-7-propan-2-yloxy-2,3,6,7-tetrahydrooxepin-4-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 589.87 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-7-propan-2-yloxy-2,3,6,7-tetrahydrooxepin-4-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 122231158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).