methyl (E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate

C21H40O5Si — CID 10621026

IUPACmethyl (E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate
SMILESCOC(=O)CC/C(C)=C(\C)C[C@@H](CC1(C)OCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O5Si/c1-16(10-11-19(22)23-7)17(2)14-18(15-21(6)24-12-13-25-21)26-27(8,9)20(3,4)5/h18H,10-15H2,1-9H3/b17-16+/t18-/m0/s1
InChIKeyHEVDGUCPJPDXMD-GVJQPLCZSA-N
MW400.63 g/mol
LogP5.21
Rot. Bonds9

About methyl (E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate

methyl (E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate (PubChem CID 10621026) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is methyl (E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate.

Molecular Properties

Compound Namemethyl (E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate
PubChem CID10621026
Molecular FormulaC21H40O5Si
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Namemethyl (E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate
SMILESCOC(=O)CC/C(C)=C(\C)C[C@@H](CC1(C)OCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O5Si/c1-16(10-11-19(22)23-7)17(2)14-18(15-21(6)24-12-13-25-21)26-27(8,9)20(3,4)5/h18H,10-15H2,1-9H3/b17-16+/t18-/m0/s1
InChIKeyHEVDGUCPJPDXMD-GVJQPLCZSA-N
XLogP5.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-5-[2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate
CID 46180491
(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal
CID 10618279
[(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate
CID 10693158
methyl (E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate
CID 10716006
[(E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate
CID 10716731
(E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal
CID 10737011

Frequently Asked Questions

What is the IUPAC name of methyl (E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate?
The IUPAC name of methyl (E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate (CID 10621026) is methyl (E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate.
What is the SMILES notation for methyl (E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate?
The canonical SMILES for methyl (E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate is COC(=O)CC/C(C)=C(\C)C[C@@H](CC1(C)OCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate?
The InChIKey is HEVDGUCPJPDXMD-GVJQPLCZSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-16(10-11-19(22)23-7)17(2)14-18(15-21(6)24-12-13-25-21)26-27(8,9)20(3,4)5/h18H,10-15H2,1-9H3/b17-16+/t18-/m0/s1.
What are the key properties of methyl (E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate?
methyl (E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate has a molecular weight of 400.63 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enoate is sourced from PubChem (CID 10621026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).