2-[(1S,3R,4S,5R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetic acid

C68H84O11SSi2 — CID 157322178

About 2-[(1S,3R,4S,5R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetic acid

2-[(1S,3R,4S,5R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetic acid (PubChem CID 157322178) has the molecular formula C68H84O11SSi2 and a molecular weight of 1165.65 g/mol. Its IUPAC name is 2-[(1S,3R,4S,5R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,3R,4S,5R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetic acid
• PubChem CID: 157322178
• Molecular Formula: C68H84O11SSi2
• Molecular Weight: 1165.65 g/mol
• Exact Mass: 1164.53
• IUPAC Name: 2-[(1S,3R,4S,5R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetic acid
• SMILES: C=C=C(C)C[C@@H](C)CC[C@@H]1OC(CC(C(=O)C[C@H]2OC3[C@@H](O[C@H]4CC[C@H](CC(=O)O)O[C@@H]4[C@@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)S(=O)(=O)c2ccccc2)CC1=C
• InChI: InChI=1S/C68H84O11SSi2/c1-11-46(2)41-47(3)37-39-57-48(4)42-50(74-57)43-60(80(72,73)51-27-17-12-18-28-51)56(69)45-59-63(78-81(67(5,6)7,52-29-19-13-20-30-52)53-31-21-14-22-32-53)64-65(77-59)66(62-58(76-64)40-38-49(75-62)44-61(70)71)79-82(68(8,9)10,54-33-23-15-24-34-54)55-35-25-16-26-36-55/h12-36,47,49-50,57-60,62-66H,1,4,37-45H2,2-3,5-10H3,(H,70,71)/t47-,49+,50?,57-,58-,59+,60?,62-,63-,64-,65?,66-/m0/s1
• InChIKey: GMMOQRJDSUKQHC-AVTFWFADSA-N
• XLogP: 10.88
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1165.65
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4S,5R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetic acid?

The IUPAC name of 2-[(1S,3R,4S,5R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetic acid (CID 157322178) is 2-[(1S,3R,4S,5R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetic acid.

What is the SMILES notation for 2-[(1S,3R,4S,5R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetic acid?

The canonical SMILES for 2-[(1S,3R,4S,5R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetic acid is C=C=C(C)C[C@@H](C)CC[C@@H]1OC(CC(C(=O)C[C@H]2OC3[C@@H](O[C@H]4CC[C@H](CC(=O)O)O[C@@H]4[C@@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)S(=O)(=O)c2ccccc2)CC1=C.

What is the InChIKey of 2-[(1S,3R,4S,5R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetic acid?

The InChIKey is GMMOQRJDSUKQHC-AVTFWFADSA-N. The full InChI is InChI=1S/C68H84O11SSi2/c1-11-46(2)41-47(3)37-39-57-48(4)42-50(74-57)43-60(80(72,73)51-27-17-12-18-28-51)56(69)45-59-63(78-81(67(5,6)7,52-29-19-13-20-30-52)53-31-21-14-22-32-53)64-65(77-59)66(62-58(76-64)40-38-49(75-62)44-61(70)71)79-82(68(8,9)10,54-33-23-15-24-34-54)55-35-25-16-26-36-55/h12-36,47,49-50,57-60,62-66H,1,4,37-45H2,2-3,5-10H3,(H,70,71)/t47-,49+,50?,57-,58-,59+,60?,62-,63-,64-,65?,66-/m0/s1.

What are the key properties of 2-[(1S,3R,4S,5R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetic acid?

2-[(1S,3R,4S,5R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetic acid has a molecular weight of 1165.65 g/mol, XLogP of 10.88, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3R,4S,5R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetic acid is sourced from PubChem (CID 157322178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).