methyl (6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-6-(2-methyloxiran-2-yl)non-8-enoate

C26H48O6Si2 — CID 10006639

IUPACmethyl (6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-6-(2-methyloxiran-2-yl)non-8-enoate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC(=C=C(OCC)O[Si](C)(C)C)CCC(=O)OC)C1(C)CO1
InChIInChI=1S/C26H48O6Si2/c1-13-22(31-34(11,12)25(3,4)5)21(26(6)19-30-26)17-20(15-16-23(27)28-7)18-24(29-14-2)32-33(8,9)10/h13,21-22H,1,14-17,19H2,2-12H3/t18?,21-,22-,26?/m0/s1
InChIKeyMHOCPHRIZXWKJX-RUXLQCTDSA-N
MW512.84 g/mol
LogP6.57
Rot. Bonds14

About methyl (6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-6-(2-methyloxiran-2-yl)non-8-enoate

methyl (6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-6-(2-methyloxiran-2-yl)non-8-enoate (PubChem CID 10006639) has the molecular formula C26H48O6Si2 and a molecular weight of 512.84 g/mol. Its IUPAC name is methyl (6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-6-(2-methyloxiran-2-yl)non-8-enoate.

Molecular Properties

Compound Namemethyl (6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-6-(2-methyloxiran-2-yl)non-8-enoate
PubChem CID10006639
Molecular FormulaC26H48O6Si2
Molecular Weight512.84 g/mol
Exact Mass512.30
IUPAC Namemethyl (6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-6-(2-methyloxiran-2-yl)non-8-enoate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC(=C=C(OCC)O[Si](C)(C)C)CCC(=O)OC)C1(C)CO1
InChIInChI=1S/C26H48O6Si2/c1-13-22(31-34(11,12)25(3,4)5)21(26(6)19-30-26)17-20(15-16-23(27)28-7)18-24(29-14-2)32-33(8,9)10/h13,21-22H,1,14-17,19H2,2-12H3/t18?,21-,22-,26?/m0/s1
InChIKeyMHOCPHRIZXWKJX-RUXLQCTDSA-N
XLogP6.57
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.84
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(4R,5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-6-ethoxy-6-trimethylsilyloxyhexa-4,5-dienoate
CID 10252708
methyl 4-[[(4S,5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-6-ethoxy-6-trimethylsilyloxyhexa-4,5-dienoate
CID 10478447
methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]-3-methylidenepentanoate
CID 10553034
ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylidenepentanoate
CID 11797570

Frequently Asked Questions

What is the IUPAC name of methyl (6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-6-(2-methyloxiran-2-yl)non-8-enoate?
The IUPAC name of methyl (6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-6-(2-methyloxiran-2-yl)non-8-enoate (CID 10006639) is methyl (6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-6-(2-methyloxiran-2-yl)non-8-enoate.
What is the SMILES notation for methyl (6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-6-(2-methyloxiran-2-yl)non-8-enoate?
The canonical SMILES for methyl (6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-6-(2-methyloxiran-2-yl)non-8-enoate is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC(=C=C(OCC)O[Si](C)(C)C)CCC(=O)OC)C1(C)CO1.
What is the InChIKey of methyl (6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-6-(2-methyloxiran-2-yl)non-8-enoate?
The InChIKey is MHOCPHRIZXWKJX-RUXLQCTDSA-N. The full InChI is InChI=1S/C26H48O6Si2/c1-13-22(31-34(11,12)25(3,4)5)21(26(6)19-30-26)17-20(15-16-23(27)28-7)18-24(29-14-2)32-33(8,9)10/h13,21-22H,1,14-17,19H2,2-12H3/t18?,21-,22-,26?/m0/s1.
What are the key properties of methyl (6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-6-(2-methyloxiran-2-yl)non-8-enoate?
methyl (6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-6-(2-methyloxiran-2-yl)non-8-enoate has a molecular weight of 512.84 g/mol, XLogP of 6.57, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-6-(2-methyloxiran-2-yl)non-8-enoate is sourced from PubChem (CID 10006639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).