methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(hydroxymethyl)-2,7-dimethyl-9-(2-trimethylsilylethylsulfonyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C31H43ClN2O6SSi — CID 140876567

About methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(hydroxymethyl)-2,7-dimethyl-9-(2-trimethylsilylethylsulfonyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(hydroxymethyl)-2,7-dimethyl-9-(2-trimethylsilylethylsulfonyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 140876567) has the molecular formula C31H43ClN2O6SSi and a molecular weight of 635.30 g/mol. Its IUPAC name is methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(hydroxymethyl)-2,7-dimethyl-9-(2-trimethylsilylethylsulfonyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(hydroxymethyl)-2,7-dimethyl-9-(2-trimethylsilylethylsulfonyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 140876567
• Molecular Formula: C31H43ClN2O6SSi
• Molecular Weight: 635.30 g/mol
• Exact Mass: 634.23
• IUPAC Name: methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(hydroxymethyl)-2,7-dimethyl-9-(2-trimethylsilylethylsulfonyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3C[C@@H](CO)N2S(=O)(=O)CC[Si](C)(C)C)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C31H43ClN2O6SSi/c1-19-16-24-26(21-10-12-22(32)13-11-21)25(29(30(36)39-6)40-31(3,4)5)20(2)27-28(24)33(19)17-23(18-35)34(27)41(37,38)14-15-42(7,8)9/h10-13,16,23,29,35H,14-15,17-18H2,1-9H3/t23-,29-/m0/s1
• InChIKey: PSAWMQXJVJMEGO-IADCTJSHSA-N
• XLogP: 6.46
• TPSA: 98.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.30
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
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 methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(hydroxymethyl)-2,7-dimethyl-9-(2-trimethylsilylethylsulfonyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(hydroxymethyl)-2,7-dimethyl-9-(2-trimethylsilylethylsulfonyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 140876567) is methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(hydroxymethyl)-2,7-dimethyl-9-(2-trimethylsilylethylsulfonyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(hydroxymethyl)-2,7-dimethyl-9-(2-trimethylsilylethylsulfonyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(hydroxymethyl)-2,7-dimethyl-9-(2-trimethylsilylethylsulfonyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3C[C@@H](CO)N2S(=O)(=O)CC[Si](C)(C)C)c1-c1ccc(Cl)cc1.

What is the InChIKey of methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(hydroxymethyl)-2,7-dimethyl-9-(2-trimethylsilylethylsulfonyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is PSAWMQXJVJMEGO-IADCTJSHSA-N. The full InChI is InChI=1S/C31H43ClN2O6SSi/c1-19-16-24-26(21-10-12-22(32)13-11-21)25(29(30(36)39-6)40-31(3,4)5)20(2)27-28(24)33(19)17-23(18-35)34(27)41(37,38)14-15-42(7,8)9/h10-13,16,23,29,35H,14-15,17-18H2,1-9H3/t23-,29-/m0/s1.

What are the key properties of methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(hydroxymethyl)-2,7-dimethyl-9-(2-trimethylsilylethylsulfonyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(hydroxymethyl)-2,7-dimethyl-9-(2-trimethylsilylethylsulfonyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 635.30 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(hydroxymethyl)-2,7-dimethyl-9-(2-trimethylsilylethylsulfonyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 140876567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).