[(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-3-(methoxymethoxy)-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-8-yl]oxy-tert-butyl-dimethylsilane

C29H44O5SSi — CID 10530313

About [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-3-(methoxymethoxy)-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-8-yl]oxy-tert-butyl-dimethylsilane

[(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-3-(methoxymethoxy)-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-8-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10530313) has the molecular formula C29H44O5SSi and a molecular weight of 532.82 g/mol. Its IUPAC name is [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-3-(methoxymethoxy)-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-8-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-3-(methoxymethoxy)-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-8-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 10530313
• Molecular Formula: C29H44O5SSi
• Molecular Weight: 532.82 g/mol
• Exact Mass: 532.27
• IUPAC Name: [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-3-(methoxymethoxy)-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-8-yl]oxy-tert-butyl-dimethylsilane
• SMILES: COCOC1=C[C@@H]2[C@H](S(=O)(=O)c3ccccc3)CC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)/C=C\[C@]2(C)C=C1
• InChI: InChI=1S/C29H44O5SSi/c1-27(2,3)36(8,9)34-26-16-18-29(6)17-15-22(33-21-32-7)19-24(29)25(20-28(26,4)5)35(30,31)23-13-11-10-12-14-23/h10-19,24-26H,20-21H2,1-9H3/b18-16-/t24-,25-,26+,29+/m1/s1
• InChIKey: KFZCNWBBRDXJRH-XKTWOYMFSA-N
• XLogP: 6.90
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.82
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-3-(methoxymethoxy)-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-8-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-3-(methoxymethoxy)-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-8-yl]oxy-tert-butyl-dimethylsilane (CID 10530313) is [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-3-(methoxymethoxy)-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-8-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-3-(methoxymethoxy)-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-8-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-3-(methoxymethoxy)-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-8-yl]oxy-tert-butyl-dimethylsilane is COCOC1=C[C@@H]2[C@H](S(=O)(=O)c3ccccc3)CC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)/C=C\[C@]2(C)C=C1.

What is the InChIKey of [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-3-(methoxymethoxy)-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-8-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is KFZCNWBBRDXJRH-XKTWOYMFSA-N. The full InChI is InChI=1S/C29H44O5SSi/c1-27(2,3)36(8,9)34-26-16-18-29(6)17-15-22(33-21-32-7)19-24(29)25(20-28(26,4)5)35(30,31)23-13-11-10-12-14-23/h10-19,24-26H,20-21H2,1-9H3/b18-16-/t24-,25-,26+,29+/m1/s1.

What are the key properties of [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-3-(methoxymethoxy)-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-8-yl]oxy-tert-butyl-dimethylsilane?

[(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-3-(methoxymethoxy)-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-8-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 532.82 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-3-(methoxymethoxy)-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-8-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10530313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).