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]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)penta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate

C50H90O10Si3 — CID 11193901

IUPAC4-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]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)penta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate
SMILESCCCC[C@@]1(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)O2)O[C@H]1/C=C/C(C)=C/C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C50H90O10Si3/c1-17-18-28-49(59-46(53)26-25-45(52)55-32-34-61(9,10)11)30-31-50(58-44(49)24-21-39(3)36-47(54)56-33-35-62(12,13)14)29-27-40(4)42(57-50)22-19-38(2)20-23-43(41(5)37-51)60-63(15,16)48(6,7)8/h19-21,23-24,36,40-44,51H,17-18,22,25-35,37H2,1-16H3/b23-20+,24-21+,38-19+,39-36+/t40-,41-,42+,43-,44-,49+,50-/m0/s1
InChIKeyHMKPFCIQVGTSDK-NRJHGOETSA-N
MW935.52 g/mol
LogP12.11
Rot. Bonds24

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]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)penta-1,3-dienyl]-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]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)penta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate (PubChem CID 11193901) has the molecular formula C50H90O10Si3 and a molecular weight of 935.52 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]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)penta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate.

Molecular Properties

Compound Name4-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]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)penta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate
PubChem CID11193901
Molecular FormulaC50H90O10Si3
Molecular Weight935.52 g/mol
Exact Mass934.58
IUPAC Name4-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]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)penta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate
SMILESCCCC[C@@]1(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)O2)O[C@H]1/C=C/C(C)=C/C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C50H90O10Si3/c1-17-18-28-49(59-46(53)26-25-45(52)55-32-34-61(9,10)11)30-31-50(58-44(49)24-21-39(3)36-47(54)56-33-35-62(12,13)14)29-27-40(4)42(57-50)22-19-38(2)20-23-43(41(5)37-51)60-63(15,16)48(6,7)8/h19-21,23-24,36,40-44,51H,17-18,22,25-35,37H2,1-16H3/b23-20+,24-21+,38-19+,39-36+/t40-,41-,42+,43-,44-,49+,50-/m0/s1
InChIKeyHMKPFCIQVGTSDK-NRJHGOETSA-N
XLogP12.11
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.52
LogP ≤ 512.11
H-Bond Donors ≤ 51
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-[(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]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)penta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate with MolForge

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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]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)penta-1,3-dienyl]-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]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)penta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate (CID 11193901) 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]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)penta-1,3-dienyl]-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]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)penta-1,3-dienyl]-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]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)penta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate is CCCC[C@@]1(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)O2)O[C@H]1/C=C/C(C)=C/C(=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]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)penta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate?
The InChIKey is HMKPFCIQVGTSDK-NRJHGOETSA-N. The full InChI is InChI=1S/C50H90O10Si3/c1-17-18-28-49(59-46(53)26-25-45(52)55-32-34-61(9,10)11)30-31-50(58-44(49)24-21-39(3)36-47(54)56-33-35-62(12,13)14)29-27-40(4)42(57-50)22-19-38(2)20-23-43(41(5)37-51)60-63(15,16)48(6,7)8/h19-21,23-24,36,40-44,51H,17-18,22,25-35,37H2,1-16H3/b23-20+,24-21+,38-19+,39-36+/t40-,41-,42+,43-,44-,49+,50-/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]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)penta-1,3-dienyl]-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]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)penta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate has a molecular weight of 935.52 g/mol, XLogP of 12.11, 24 rotatable bonds, 1 hydrogen bond donors, and 10 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]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)penta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate is sourced from PubChem (CID 11193901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).