3-[(2S,5S)-5-[(3R,5R,7R)-8-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

C51H90O11S2Si2 — CID 178184718

About 3-[(2S,5S)-5-[(3R,5R,7R)-8-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S,5S)-5-[(3R,5R,7R)-8-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 178184718) has the molecular formula C51H90O11S2Si2 and a molecular weight of 999.58 g/mol. Its IUPAC name is 3-[(2S,5S)-5-[(3R,5R,7R)-8-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[(2S,5S)-5-[(3R,5R,7R)-8-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
• PubChem CID: 178184718
• Molecular Formula: C51H90O11S2Si2
• Molecular Weight: 999.58 g/mol
• Exact Mass: 998.55
• IUPAC Name: 3-[(2S,5S)-5-[(3R,5R,7R)-8-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
• SMILES: C=C([C@H](C)C[C@@H](CC[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C)OS(C)(=O)=O)[C@H](O)C[C@@H]1O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CSc1ccccc1
• InChI: InChI=1S/C51H90O11S2Si2/c1-35(29-39(61-64(14,54)55)26-27-44-36(2)30-38(59-44)23-22-28-57-48(53)49(4,5)6)37(3)43(52)32-45-42(34-63-41-24-20-19-21-25-41)47(56-13)46(60-45)31-40(62-66(17,18)51(10,11)12)33-58-65(15,16)50(7,8)9/h19-21,24-25,35,38-40,42-47,52H,2-3,22-23,26-34H2,1,4-18H3/t35-,38+,39-,40+,42+,43-,44+,45+,46-,47-/m1/s1
• InChIKey: FSMFSALSLDXDOZ-QNMQCBGFSA-N
• XLogP: 11.52
• TPSA: 136.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.58
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-5-[(3R,5R,7R)-8-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?

The IUPAC name of 3-[(2S,5S)-5-[(3R,5R,7R)-8-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 178184718) is 3-[(2S,5S)-5-[(3R,5R,7R)-8-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.

What is the SMILES notation for 3-[(2S,5S)-5-[(3R,5R,7R)-8-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?

The canonical SMILES for 3-[(2S,5S)-5-[(3R,5R,7R)-8-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is C=C([C@H](C)C[C@@H](CC[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C)OS(C)(=O)=O)[C@H](O)C[C@@H]1O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CSc1ccccc1.

What is the InChIKey of 3-[(2S,5S)-5-[(3R,5R,7R)-8-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?

The InChIKey is FSMFSALSLDXDOZ-QNMQCBGFSA-N. The full InChI is InChI=1S/C51H90O11S2Si2/c1-35(29-39(61-64(14,54)55)26-27-44-36(2)30-38(59-44)23-22-28-57-48(53)49(4,5)6)37(3)43(52)32-45-42(34-63-41-24-20-19-21-25-41)47(56-13)46(60-45)31-40(62-66(17,18)51(10,11)12)33-58-65(15,16)50(7,8)9/h19-21,24-25,35,38-40,42-47,52H,2-3,22-23,26-34H2,1,4-18H3/t35-,38+,39-,40+,42+,43-,44+,45+,46-,47-/m1/s1.

What are the key properties of 3-[(2S,5S)-5-[(3R,5R,7R)-8-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?

3-[(2S,5S)-5-[(3R,5R,7R)-8-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 999.58 g/mol, XLogP of 11.52, 26 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S)-5-[(3R,5R,7R)-8-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 178184718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).