(2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol

C44H76O7S2Si2 — CID 11104839

About (2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol

(2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol (PubChem CID 11104839) has the molecular formula C44H76O7S2Si2 and a molecular weight of 837.39 g/mol. Its IUPAC name is (2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol.

Molecular Properties

• Compound Name: (2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol
• PubChem CID: 11104839
• Molecular Formula: C44H76O7S2Si2
• Molecular Weight: 837.39 g/mol
• Exact Mass: 836.46
• IUPAC Name: (2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol
• SMILES: C=C[C@@H](C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(CC(O)CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C44H76O7S2Si2/c1-16-33(2)27-30-40(50-54(12,13)43(6,7)8)36(5)41(53(48,49)39-25-21-18-22-26-39)31-37(45)29-28-34(3)42(51-55(14,15)44(9,10)11)35(4)32-52(46,47)38-23-19-17-20-24-38/h16-26,33-37,40-42,45H,1,27-32H2,2-15H3/t33-,34+,35-,36+,37?,40+,41?,42-/m1/s1
• InChIKey: XIYUSFJWUYFYOG-UJGNUUFASA-N
• XLogP: 11.13
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.39
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol?

The IUPAC name of (2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol (CID 11104839) is (2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol.

What is the SMILES notation for (2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol?

The canonical SMILES for (2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol is C=C[C@@H](C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(CC(O)CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol?

The InChIKey is XIYUSFJWUYFYOG-UJGNUUFASA-N. The full InChI is InChI=1S/C44H76O7S2Si2/c1-16-33(2)27-30-40(50-54(12,13)43(6,7)8)36(5)41(53(48,49)39-25-21-18-22-26-39)31-37(45)29-28-34(3)42(51-55(14,15)44(9,10)11)35(4)32-52(46,47)38-23-19-17-20-24-38/h16-26,33-37,40-42,45H,1,27-32H2,2-15H3/t33-,34+,35-,36+,37?,40+,41?,42-/m1/s1.

What are the key properties of (2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol?

(2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol has a molecular weight of 837.39 g/mol, XLogP of 11.13, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol is sourced from PubChem (CID 11104839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).