methyl (2E,5S,6R,7E)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-2,7-dienoate

C27H36O3Si — CID 10765397

IUPACmethyl (2E,5S,6R,7E)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-2,7-dienoate
SMILESC/C=C/[C@@H](C)[C@H](C/C=C/C(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H36O3Si/c1-7-15-22(2)25(20-14-21-26(28)29-6)30-31(27(3,4)5,23-16-10-8-11-17-23)24-18-12-9-13-19-24/h7-19,21-22,25H,20H2,1-6H3/b15-7+,21-14+/t22-,25+/m1/s1
InChIKeyWZMWKIAUSYEGIO-DKURSNJWSA-N
MW436.67 g/mol
LogP5.26
Rot. Bonds9

About methyl (2E,5S,6R,7E)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-2,7-dienoate

methyl (2E,5S,6R,7E)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-2,7-dienoate (PubChem CID 10765397) has the molecular formula C27H36O3Si and a molecular weight of 436.67 g/mol. Its IUPAC name is methyl (2E,5S,6R,7E)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E,5S,6R,7E)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-2,7-dienoate
PubChem CID10765397
Molecular FormulaC27H36O3Si
Molecular Weight436.67 g/mol
Exact Mass436.24
IUPAC Namemethyl (2E,5S,6R,7E)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-2,7-dienoate
SMILESC/C=C/[C@@H](C)[C@H](C/C=C/C(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H36O3Si/c1-7-15-22(2)25(20-14-21-26(28)29-6)30-31(27(3,4)5,23-16-10-8-11-17-23)24-18-12-9-13-19-24/h7-19,21-22,25H,20H2,1-6H3/b15-7+,21-14+/t22-,25+/m1/s1
InChIKeyWZMWKIAUSYEGIO-DKURSNJWSA-N
XLogP5.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,5S,6R,7E)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-2,7-dienoate?
The IUPAC name of methyl (2E,5S,6R,7E)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-2,7-dienoate (CID 10765397) is methyl (2E,5S,6R,7E)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-2,7-dienoate.
What is the SMILES notation for methyl (2E,5S,6R,7E)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-2,7-dienoate?
The canonical SMILES for methyl (2E,5S,6R,7E)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-2,7-dienoate is C/C=C/[C@@H](C)[C@H](C/C=C/C(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (2E,5S,6R,7E)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-2,7-dienoate?
The InChIKey is WZMWKIAUSYEGIO-DKURSNJWSA-N. The full InChI is InChI=1S/C27H36O3Si/c1-7-15-22(2)25(20-14-21-26(28)29-6)30-31(27(3,4)5,23-16-10-8-11-17-23)24-18-12-9-13-19-24/h7-19,21-22,25H,20H2,1-6H3/b15-7+,21-14+/t22-,25+/m1/s1.
What are the key properties of methyl (2E,5S,6R,7E)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-2,7-dienoate?
methyl (2E,5S,6R,7E)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-2,7-dienoate has a molecular weight of 436.67 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5S,6R,7E)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-2,7-dienoate is sourced from PubChem (CID 10765397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).