4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienyl] 1-O-(2-trimethylsilylethyl) butanedioate

C56H104O10Si4 — CID 11094331

IUPAC4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienyl] 1-O-(2-trimethylsilylethyl) butanedioate
SMILESCCCC[C@]1([C@H](/C=C/C(C)=C/C(=O)OCC[Si](C)(C)C)OC(=O)CCC(=O)OCC[Si](C)(C)C)CC[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)O1
InChIInChI=1S/C56H104O10Si4/c1-22-23-33-55(49(29-26-44(3)41-52(59)61-38-40-68(15,16)17)63-51(58)31-30-50(57)60-37-39-67(12,13)14)35-36-56(66-55)34-32-45(4)47(64-56)27-24-43(2)25-28-48(65-70(20,21)54(9,10)11)46(5)42-62-69(18,19)53(6,7)8/h24-26,28-29,41,45-49H,22-23,27,30-40,42H2,1-21H3/b28-25+,29-26+,43-24+,44-41+/t45-,46-,47+,48-,49-,55+,56-/m0/s1
InChIKeyQTPNCRPEZUCXOB-GXBGWKJJSA-N
MW1049.78 g/mol
LogP15.14
Rot. Bonds27

About 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienyl] 1-O-(2-trimethylsilylethyl) butanedioate

4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienyl] 1-O-(2-trimethylsilylethyl) butanedioate (PubChem CID 11094331) has the molecular formula C56H104O10Si4 and a molecular weight of 1049.78 g/mol. Its IUPAC name is 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienyl] 1-O-(2-trimethylsilylethyl) butanedioate.

Molecular Properties

Compound Name4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienyl] 1-O-(2-trimethylsilylethyl) butanedioate
PubChem CID11094331
Molecular FormulaC56H104O10Si4
Molecular Weight1049.78 g/mol
Exact Mass1048.67
IUPAC Name4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienyl] 1-O-(2-trimethylsilylethyl) butanedioate
SMILESCCCC[C@]1([C@H](/C=C/C(C)=C/C(=O)OCC[Si](C)(C)C)OC(=O)CCC(=O)OCC[Si](C)(C)C)CC[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)O1
InChIInChI=1S/C56H104O10Si4/c1-22-23-33-55(49(29-26-44(3)41-52(59)61-38-40-68(15,16)17)63-51(58)31-30-50(57)60-37-39-67(12,13)14)35-36-56(66-55)34-32-45(4)47(64-56)27-24-43(2)25-28-48(65-70(20,21)54(9,10)11)46(5)42-62-69(18,19)53(6,7)8/h24-26,28-29,41,45-49H,22-23,27,30-40,42H2,1-21H3/b28-25+,29-26+,43-24+,44-41+/t45-,46-,47+,48-,49-,55+,56-/m0/s1
InChIKeyQTPNCRPEZUCXOB-GXBGWKJJSA-N
XLogP15.14
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.78
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienyl] 1-O-(2-trimethylsilylethyl) butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienyl] 1-O-(2-trimethylsilylethyl) butanedioate?
The IUPAC name of 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienyl] 1-O-(2-trimethylsilylethyl) butanedioate (CID 11094331) is 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienyl] 1-O-(2-trimethylsilylethyl) butanedioate.
What is the SMILES notation for 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienyl] 1-O-(2-trimethylsilylethyl) butanedioate?
The canonical SMILES for 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienyl] 1-O-(2-trimethylsilylethyl) butanedioate is CCCC[C@]1([C@H](/C=C/C(C)=C/C(=O)OCC[Si](C)(C)C)OC(=O)CCC(=O)OCC[Si](C)(C)C)CC[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)O1.
What is the InChIKey of 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienyl] 1-O-(2-trimethylsilylethyl) butanedioate?
The InChIKey is QTPNCRPEZUCXOB-GXBGWKJJSA-N. The full InChI is InChI=1S/C56H104O10Si4/c1-22-23-33-55(49(29-26-44(3)41-52(59)61-38-40-68(15,16)17)63-51(58)31-30-50(57)60-37-39-67(12,13)14)35-36-56(66-55)34-32-45(4)47(64-56)27-24-43(2)25-28-48(65-70(20,21)54(9,10)11)46(5)42-62-69(18,19)53(6,7)8/h24-26,28-29,41,45-49H,22-23,27,30-40,42H2,1-21H3/b28-25+,29-26+,43-24+,44-41+/t45-,46-,47+,48-,49-,55+,56-/m0/s1.
What are the key properties of 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienyl] 1-O-(2-trimethylsilylethyl) butanedioate?
4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienyl] 1-O-(2-trimethylsilylethyl) butanedioate has a molecular weight of 1049.78 g/mol, XLogP of 15.14, 27 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienyl] 1-O-(2-trimethylsilylethyl) butanedioate is sourced from PubChem (CID 11094331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).