[(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate

C35H58O6Si — CID 11157726

IUPAC[(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate
SMILESC=C1C[C@H](C/C=C/C(O)C/C(C)=C\C=C\COC(=O)C(C)(C)C)O[C@H](/C=C(\C)C[C@H]2O[C@@H]2CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C35H58O6Si/c1-25(15-12-13-18-38-33(37)34(4,5)6)19-28(36)16-14-17-29-20-26(2)21-30(40-29)22-27(3)23-31-32(41-31)24-39-42(10,11)35(7,8)9/h12-16,22,28-32,36H,2,17-21,23-24H2,1,3-11H3/b13-12+,16-14+,25-15-,27-22+/t28?,29-,30-,31+,32+/m0/s1
InChIKeyIXABRFBVMNGVCQ-LQALIVHFSA-N
MW602.93 g/mol
LogP8.00
Rot. Bonds14

About [(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate

[(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate (PubChem CID 11157726) has the molecular formula C35H58O6Si and a molecular weight of 602.93 g/mol. Its IUPAC name is [(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate
PubChem CID11157726
Molecular FormulaC35H58O6Si
Molecular Weight602.93 g/mol
Exact Mass602.40
IUPAC Name[(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate
SMILESC=C1C[C@H](C/C=C/C(O)C/C(C)=C\C=C\COC(=O)C(C)(C)C)O[C@H](/C=C(\C)C[C@H]2O[C@@H]2CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C35H58O6Si/c1-25(15-12-13-18-38-33(37)34(4,5)6)19-28(36)16-14-17-29-20-26(2)21-30(40-29)22-27(3)23-31-32(41-31)24-39-42(10,11)35(7,8)9/h12-16,22,28-32,36H,2,17-21,23-24H2,1,3-11H3/b13-12+,16-14+,25-15-,27-22+/t28?,29-,30-,31+,32+/m0/s1
InChIKeyIXABRFBVMNGVCQ-LQALIVHFSA-N
XLogP8.00
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.93
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(1S,2R,6S)-4-[(E)-3-hydroxybut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 101513448
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate
CID 134943406
[1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-7-hydroxy-5-methyl-10-[(2S,6S)-4-methylidene-6-prop-1-en-2-yloxan-2-yl]deca-2,4,8-trienoate
CID 135007542
[(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 139250475
[(4E)-3-[ethyl-(1-hydroxyethyl)-[(3E)-2,2,3-trimethylhexa-3,5-dienoyl]silyl]oxy-1-oxacyclododec-4-en-6-yl] acetate
CID 141608105
6-[7-[Tert-butyl(dimethyl)silyl]oxy-2-hydroxyheptyl]-3-ethenyl-4-methoxypyran-2-one
CID 10668477
[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11152857
(2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid
CID 11284005
[(E,2R,3S)-1,2-dihydroxy-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-3-yl] (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate
CID 11341986
(1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one
CID 11376038
[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11516496
[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(E)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11574502

Frequently Asked Questions

What is the IUPAC name of [(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate (CID 11157726) is [(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate is C=C1C[C@H](C/C=C/C(O)C/C(C)=C\C=C\COC(=O)C(C)(C)C)O[C@H](/C=C(\C)C[C@H]2O[C@@H]2CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate?
The InChIKey is IXABRFBVMNGVCQ-LQALIVHFSA-N. The full InChI is InChI=1S/C35H58O6Si/c1-25(15-12-13-18-38-33(37)34(4,5)6)19-28(36)16-14-17-29-20-26(2)21-30(40-29)22-27(3)23-31-32(41-31)24-39-42(10,11)35(7,8)9/h12-16,22,28-32,36H,2,17-21,23-24H2,1,3-11H3/b13-12+,16-14+,25-15-,27-22+/t28?,29-,30-,31+,32+/m0/s1.
What are the key properties of [(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate?
[(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate has a molecular weight of 602.93 g/mol, XLogP of 8.00, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z,8E)-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11157726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).