4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate

C41H72O8Si2 — CID 11377670

About 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate

4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate (PubChem CID 11377670) has the molecular formula C41H72O8Si2 and a molecular weight of 749.19 g/mol. Its IUPAC name is 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate.

Molecular Properties

• Compound Name: 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate
• PubChem CID: 11377670
• Molecular Formula: C41H72O8Si2
• Molecular Weight: 749.19 g/mol
• Exact Mass: 748.48
• IUPAC Name: 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate
• SMILES: C#C[C@@H]1O[C@@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO)O2)CC[C@@]1(CCCC)OC(=O)CCC(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C41H72O8Si2/c1-14-16-24-40(48-38(44)22-21-37(43)45-28-29-50(9,10)11)26-27-41(47-36(40)15-2)25-23-32(4)34(46-41)19-17-31(3)18-20-35(33(5)30-42)49-51(12,13)39(6,7)8/h2,17-18,20,32-36,42H,14,16,19,21-30H2,1,3-13H3/b20-18+,31-17+/t32-,33-,34+,35-,36-,40+,41-/m0/s1
• InChIKey: BPPQYDGGOURFHN-JABSXBCMSA-N
• XLogP: 9.36
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.19
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate?

The IUPAC name of 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate (CID 11377670) is 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate.

What is the SMILES notation for 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate?

The canonical SMILES for 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate is C#C[C@@H]1O[C@@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO)O2)CC[C@@]1(CCCC)OC(=O)CCC(=O)OCC[Si](C)(C)C.

What is the InChIKey of 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate?

The InChIKey is BPPQYDGGOURFHN-JABSXBCMSA-N. The full InChI is InChI=1S/C41H72O8Si2/c1-14-16-24-40(48-38(44)22-21-37(43)45-28-29-50(9,10)11)26-27-41(47-36(40)15-2)25-23-32(4)34(46-41)19-17-31(3)18-20-35(33(5)30-42)49-51(12,13)39(6,7)8/h2,17-18,20,32-36,42H,14,16,19,21-30H2,1,3-13H3/b20-18+,31-17+/t32-,33-,34+,35-,36-,40+,41-/m0/s1.

What are the key properties of 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate?

4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate has a molecular weight of 749.19 g/mol, XLogP of 9.36, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate is sourced from PubChem (CID 11377670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).