[4-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol

C29H40N4O4SSi — CID 67324401

About [4-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol

[4-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol (PubChem CID 67324401) has the molecular formula C29H40N4O4SSi and a molecular weight of 568.82 g/mol. Its IUPAC name is [4-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol.

Molecular Properties

• Compound Name: [4-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol
• PubChem CID: 67324401
• Molecular Formula: C29H40N4O4SSi
• Molecular Weight: 568.82 g/mol
• Exact Mass: 568.25
• IUPAC Name: [4-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol
• SMILES: C[C@@H](O[Si](C)(C)C(C)(C)C)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCC(CO)CC1
• InChI: InChI=1S/C29H40N4O4SSi/c1-20(37-39(5,6)29(2,3)4)27-31-25-18-30-28-24(26(25)33(27)22-14-12-21(19-34)13-15-22)16-17-32(28)38(35,36)23-10-8-7-9-11-23/h7-11,16-18,20-22,34H,12-15,19H2,1-6H3/t20-,21?,22?/m1/s1
• InChIKey: RUCQGLLLVOFCHW-ITAUSPCMSA-N
• XLogP: 6.43
• TPSA: 99.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.82
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol?

The IUPAC name of [4-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol (CID 67324401) is [4-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol.

What is the SMILES notation for [4-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol?

The canonical SMILES for [4-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol is C[C@@H](O[Si](C)(C)C(C)(C)C)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCC(CO)CC1.

What is the InChIKey of [4-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol?

The InChIKey is RUCQGLLLVOFCHW-ITAUSPCMSA-N. The full InChI is InChI=1S/C29H40N4O4SSi/c1-20(37-39(5,6)29(2,3)4)27-31-25-18-30-28-24(26(25)33(27)22-14-12-21(19-34)13-15-22)16-17-32(28)38(35,36)23-10-8-7-9-11-23/h7-11,16-18,20-22,34H,12-15,19H2,1-6H3/t20-,21?,22?/m1/s1.

What are the key properties of [4-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol?

[4-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol has a molecular weight of 568.82 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol is sourced from PubChem (CID 67324401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).