methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-oxodec-5-enoate

C21H38O4Si — CID 42604726

IUPACmethyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-oxodec-5-enoate
SMILESC=C(C[C@@H](C=O)O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C[C@@H](C)C(=O)OC
InChIInChI=1S/C21H38O4Si/c1-15(12-18(4)20(23)24-8)11-16(2)17(3)13-19(14-22)25-26(9,10)21(5,6)7/h11,14-15,18-19H,3,12-13H2,1-2,4-10H3/b16-11+/t15-,18+,19-/m0/s1
InChIKeyYPWGCYDYRGUSEO-MWVGYBLNSA-N
MW382.62 g/mol
LogP5.30
Rot. Bonds10

About methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-oxodec-5-enoate

methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-oxodec-5-enoate (PubChem CID 42604726) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-oxodec-5-enoate.

Molecular Properties

Compound Namemethyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-oxodec-5-enoate
PubChem CID42604726
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Namemethyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-oxodec-5-enoate
SMILESC=C(C[C@@H](C=O)O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C[C@@H](C)C(=O)OC
InChIInChI=1S/C21H38O4Si/c1-15(12-18(4)20(23)24-8)11-16(2)17(3)13-19(14-22)25-26(9,10)21(5,6)7/h11,14-15,18-19H,3,12-13H2,1-2,4-10H3/b16-11+/t15-,18+,19-/m0/s1
InChIKeyYPWGCYDYRGUSEO-MWVGYBLNSA-N
XLogP5.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-oxodec-5-enoate?
The IUPAC name of methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-oxodec-5-enoate (CID 42604726) is methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-oxodec-5-enoate.
What is the SMILES notation for methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-oxodec-5-enoate?
The canonical SMILES for methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-oxodec-5-enoate is C=C(C[C@@H](C=O)O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-oxodec-5-enoate?
The InChIKey is YPWGCYDYRGUSEO-MWVGYBLNSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-15(12-18(4)20(23)24-8)11-16(2)17(3)13-19(14-22)25-26(9,10)21(5,6)7/h11,14-15,18-19H,3,12-13H2,1-2,4-10H3/b16-11+/t15-,18+,19-/m0/s1.
What are the key properties of methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-oxodec-5-enoate?
methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-oxodec-5-enoate has a molecular weight of 382.62 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-oxodec-5-enoate is sourced from PubChem (CID 42604726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).