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

C47H86O8Si3 — CID 11182057

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

4-O-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate (PubChem CID 11182057) has the molecular formula C47H86O8Si3 and a molecular weight of 863.45 g/mol. Its IUPAC name is 4-O-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-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)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate
• PubChem CID: 11182057
• Molecular Formula: C47H86O8Si3
• Molecular Weight: 863.45 g/mol
• Exact Mass: 862.56
• IUPAC Name: 4-O-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-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[Si](C)(C)C(C)(C)C)O2)CC[C@@]1(CCCC)OC(=O)CCC(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C47H86O8Si3/c1-19-21-29-46(54-43(49)27-26-42(48)50-33-34-56(12,13)14)31-32-47(53-41(46)20-2)30-28-37(4)39(52-47)24-22-36(3)23-25-40(55-58(17,18)45(9,10)11)38(5)35-51-57(15,16)44(6,7)8/h2,22-23,25,37-41H,19,21,24,26-35H2,1,3-18H3/b25-23+,36-22+/t37-,38-,39+,40-,41-,46+,47-/m0/s1
• InChIKey: QIRWPJNEHNOFET-NVYOFDMYSA-N
• XLogP: 12.38
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.45
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
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)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-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)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate (CID 11182057) is 4-O-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-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)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-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)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-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[Si](C)(C)C(C)(C)C)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)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate?

The InChIKey is QIRWPJNEHNOFET-NVYOFDMYSA-N. The full InChI is InChI=1S/C47H86O8Si3/c1-19-21-29-46(54-43(49)27-26-42(48)50-33-34-56(12,13)14)31-32-47(53-41(46)20-2)30-28-37(4)39(52-47)24-22-36(3)23-25-40(55-58(17,18)45(9,10)11)38(5)35-51-57(15,16)44(6,7)8/h2,22-23,25,37-41H,19,21,24,26-35H2,1,3-18H3/b25-23+,36-22+/t37-,38-,39+,40-,41-,46+,47-/m0/s1.

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

4-O-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate has a molecular weight of 863.45 g/mol, XLogP of 12.38, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate is sourced from PubChem (CID 11182057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).