O-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-formyl-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propyl] 2,4,6-tri(propan-2-yl)benzenecarbothioate

C42H70O6S3Si — CID 11029141

About O-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-formyl-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propyl] 2,4,6-tri(propan-2-yl)benzenecarbothioate

O-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-formyl-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propyl] 2,4,6-tri(propan-2-yl)benzenecarbothioate (PubChem CID 11029141) has the molecular formula C42H70O6S3Si and a molecular weight of 795.30 g/mol. Its IUPAC name is O-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-formyl-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propyl] 2,4,6-tri(propan-2-yl)benzenecarbothioate.

Molecular Properties

• Compound Name: O-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-formyl-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propyl] 2,4,6-tri(propan-2-yl)benzenecarbothioate
• PubChem CID: 11029141
• Molecular Formula: C42H70O6S3Si
• Molecular Weight: 795.30 g/mol
• Exact Mass: 794.41
• IUPAC Name: O-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-formyl-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propyl] 2,4,6-tri(propan-2-yl)benzenecarbothioate
• SMILES: CCSC1(SCC)C[C@H]2O[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCCOC(=S)c4c(C(C)C)cc(C(C)C)cc4C(C)C)O[C@@H]3C[C@@H]2O[C@@H]1C=O
• InChI: InChI=1S/C42H70O6S3Si/c1-15-50-42(51-16-2)24-34-33(46-37(42)25-43)23-35-41(12,47-34)36(48-52(13,14)40(9,10)11)22-30(45-35)18-17-19-44-39(49)38-31(27(5)6)20-29(26(3)4)21-32(38)28(7)8/h20-21,25-28,30,33-37H,15-19,22-24H2,1-14H3/t30-,33+,34-,35-,36+,37-,41-/m1/s1
• InChIKey: VSANHHZXKPPFQK-YEFVFXJYSA-N
• XLogP: 11.18
• TPSA: 63.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.30
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-formyl-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propyl] 2,4,6-tri(propan-2-yl)benzenecarbothioate?

The IUPAC name of O-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-formyl-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propyl] 2,4,6-tri(propan-2-yl)benzenecarbothioate (CID 11029141) is O-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-formyl-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propyl] 2,4,6-tri(propan-2-yl)benzenecarbothioate.

What is the SMILES notation for O-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-formyl-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propyl] 2,4,6-tri(propan-2-yl)benzenecarbothioate?

The canonical SMILES for O-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-formyl-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propyl] 2,4,6-tri(propan-2-yl)benzenecarbothioate is CCSC1(SCC)C[C@H]2O[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCCOC(=S)c4c(C(C)C)cc(C(C)C)cc4C(C)C)O[C@@H]3C[C@@H]2O[C@@H]1C=O.

What is the InChIKey of O-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-formyl-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propyl] 2,4,6-tri(propan-2-yl)benzenecarbothioate?

The InChIKey is VSANHHZXKPPFQK-YEFVFXJYSA-N. The full InChI is InChI=1S/C42H70O6S3Si/c1-15-50-42(51-16-2)24-34-33(46-37(42)25-43)23-35-41(12,47-34)36(48-52(13,14)40(9,10)11)22-30(45-35)18-17-19-44-39(49)38-31(27(5)6)20-29(26(3)4)21-32(38)28(7)8/h20-21,25-28,30,33-37H,15-19,22-24H2,1-14H3/t30-,33+,34-,35-,36+,37-,41-/m1/s1.

What are the key properties of O-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-formyl-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propyl] 2,4,6-tri(propan-2-yl)benzenecarbothioate?

O-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-formyl-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propyl] 2,4,6-tri(propan-2-yl)benzenecarbothioate has a molecular weight of 795.30 g/mol, XLogP of 11.18, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for O-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-formyl-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propyl] 2,4,6-tri(propan-2-yl)benzenecarbothioate is sourced from PubChem (CID 11029141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).