methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate

C41H72O6Si2 — CID 10556801

IUPACmethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate
SMILESC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(CCCC)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)/C=C/C(=O)OC)O2)O1
InChIInChI=1S/C41H72O6Si2/c1-17-19-27-40(36(18-2)46-49(15,16)39(9,10)11)29-30-41(47-40)28-26-33(5)34(44-41)23-20-31(3)21-24-35(32(4)22-25-37(42)43-12)45-48(13,14)38(6,7)8/h2,20-22,24-25,32-36H,17,19,23,26-30H2,1,3-16H3/b24-21+,25-22+,31-20+/t32-,33-,34+,35-,36-,40+,41-/m0/s1
InChIKeyQFVCLFHVGNGYPD-CTYYBGJDSA-N
MW717.19 g/mol
LogP10.91
Rot. Bonds15

About methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate

methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate (PubChem CID 10556801) has the molecular formula C41H72O6Si2 and a molecular weight of 717.19 g/mol. Its IUPAC name is methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate.

Molecular Properties

Compound Namemethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate
PubChem CID10556801
Molecular FormulaC41H72O6Si2
Molecular Weight717.19 g/mol
Exact Mass716.49
IUPAC Namemethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate
SMILESC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(CCCC)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)/C=C/C(=O)OC)O2)O1
InChIInChI=1S/C41H72O6Si2/c1-17-19-27-40(36(18-2)46-49(15,16)39(9,10)11)29-30-41(47-40)28-26-33(5)34(44-41)23-20-31(3)21-24-35(32(4)22-25-37(42)43-12)45-48(13,14)38(6,7)8/h2,20-22,24-25,32-36H,17,19,23,26-30H2,1,3-16H3/b24-21+,25-22+,31-20+/t32-,33-,34+,35-,36-,40+,41-/m0/s1
InChIKeyQFVCLFHVGNGYPD-CTYYBGJDSA-N
XLogP10.91
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.19
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate with MolForge

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Related Compounds

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methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate
CID 11455151
[(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate
CID 11700830
[(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate
CID 15953637
(1S,4E,6R,10R,11E,13E,15S,18R,19R,20S)-8,8,15-trimethyl-18-[(2R)-pent-4-yn-2-yl]-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one
CID 15984616
[(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2S,3E)-2-methylhexa-3,5-dienoate
CID 102157943
methyl (2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate
CID 134836195
(2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal
CID 134836196
2-trimethylsilylethoxymethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate
CID 134887054
ethyl (2E,4R,6S,7S,8Z,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
CID 134982282
methyl (2E,4E,6E,8R,11E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-20-[(4R,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-19-methoxy-2,4,6,8,13-pentamethylicosa-2,4,6,11-tetraenoate
CID 91865618
methyl (2E,4E,6E,8R,11E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-20-[(4R,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-triethylsilyloxypropyl]-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-19-methoxy-2,4,6,8,13-pentamethylicosa-2,4,6,11-tetraenoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate?
The IUPAC name of methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate (CID 10556801) is methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate.
What is the SMILES notation for methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate?
The canonical SMILES for methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate is C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(CCCC)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)/C=C/C(=O)OC)O2)O1.
What is the InChIKey of methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate?
The InChIKey is QFVCLFHVGNGYPD-CTYYBGJDSA-N. The full InChI is InChI=1S/C41H72O6Si2/c1-17-19-27-40(36(18-2)46-49(15,16)39(9,10)11)29-30-41(47-40)28-26-33(5)34(44-41)23-20-31(3)21-24-35(32(4)22-25-37(42)43-12)45-48(13,14)38(6,7)8/h2,20-22,24-25,32-36H,17,19,23,26-30H2,1,3-16H3/b24-21+,25-22+,31-20+/t32-,33-,34+,35-,36-,40+,41-/m0/s1.
What are the key properties of methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate?
methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate has a molecular weight of 717.19 g/mol, XLogP of 10.91, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate is sourced from PubChem (CID 10556801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).