methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate

C38H64O9SSi2 — CID 11061648

About methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate

methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate (PubChem CID 11061648) has the molecular formula C38H64O9SSi2 and a molecular weight of 753.16 g/mol. Its IUPAC name is methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate
• PubChem CID: 11061648
• Molecular Formula: C38H64O9SSi2
• Molecular Weight: 753.16 g/mol
• Exact Mass: 752.38
• IUPAC Name: methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate
• SMILES: COC(=O)[C@@H]1[C@H]2C[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(O2)C(=O)[C@](O)(CCS(=O)(=O)c2ccccc2)C1(C)C
• InChI: InChI=1S/C38H64O9SSi2/c1-33(2,3)49(11,12)45-25-26-20-21-29(47-50(13,14)34(4,5)6)36(9)24-28-30(31(39)44-10)35(7,8)37(41,32(40)38(26,36)46-28)22-23-48(42,43)27-18-16-15-17-19-27/h15-19,26,28-30,41H,20-25H2,1-14H3/t26-,28-,29+,30+,36-,37-,38-/m1/s1
• InChIKey: ZOLVFBZOCSVFFJ-VFPULNRWSA-N
• XLogP: 7.34
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.16
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate?

The IUPAC name of methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate (CID 11061648) is methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate.

What is the SMILES notation for methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate?

The canonical SMILES for methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate is COC(=O)[C@@H]1[C@H]2C[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(O2)C(=O)[C@](O)(CCS(=O)(=O)c2ccccc2)C1(C)C.

What is the InChIKey of methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate?

The InChIKey is ZOLVFBZOCSVFFJ-VFPULNRWSA-N. The full InChI is InChI=1S/C38H64O9SSi2/c1-33(2,3)49(11,12)45-25-26-20-21-29(47-50(13,14)34(4,5)6)36(9)24-28-30(31(39)44-10)35(7,8)37(41,32(40)38(26,36)46-28)22-23-48(42,43)27-18-16-15-17-19-27/h15-19,26,28-30,41H,20-25H2,1-14H3/t26-,28-,29+,30+,36-,37-,38-/m1/s1.

What are the key properties of methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate?

methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate has a molecular weight of 753.16 g/mol, XLogP of 7.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate is sourced from PubChem (CID 11061648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).