methyl (2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hepta-4,6-dienoate

C20H29ClO3Si — CID 101044827

IUPACmethyl (2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hepta-4,6-dienoate
SMILESC=C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C20H29ClO3Si/c1-8-9-10-17(24-25(6,7)20(2,3)4)18(19(22)23-5)15-11-13-16(21)14-12-15/h8-14,17-18H,1H2,2-7H3/b10-9+/t17-,18+/m0/s1
InChIKeyUNSPBWCFYCKYKQ-GBXWSJCFSA-N
MW380.99 g/mol
LogP5.73
Rot. Bonds7

About methyl (2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hepta-4,6-dienoate

methyl (2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hepta-4,6-dienoate (PubChem CID 101044827) has the molecular formula C20H29ClO3Si and a molecular weight of 380.99 g/mol. Its IUPAC name is methyl (2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hepta-4,6-dienoate.

Molecular Properties

Compound Namemethyl (2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hepta-4,6-dienoate
PubChem CID101044827
Molecular FormulaC20H29ClO3Si
Molecular Weight380.99 g/mol
Exact Mass380.16
IUPAC Namemethyl (2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hepta-4,6-dienoate
SMILESC=C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C20H29ClO3Si/c1-8-9-10-17(24-25(6,7)20(2,3)4)18(19(22)23-5)15-11-13-16(21)14-12-15/h8-14,17-18H,1H2,2-7H3/b10-9+/t17-,18+/m0/s1
InChIKeyUNSPBWCFYCKYKQ-GBXWSJCFSA-N
XLogP5.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.99
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hepta-4,6-dienoate?
The IUPAC name of methyl (2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hepta-4,6-dienoate (CID 101044827) is methyl (2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hepta-4,6-dienoate.
What is the SMILES notation for methyl (2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hepta-4,6-dienoate?
The canonical SMILES for methyl (2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hepta-4,6-dienoate is C=C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)OC)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hepta-4,6-dienoate?
The InChIKey is UNSPBWCFYCKYKQ-GBXWSJCFSA-N. The full InChI is InChI=1S/C20H29ClO3Si/c1-8-9-10-17(24-25(6,7)20(2,3)4)18(19(22)23-5)15-11-13-16(21)14-12-15/h8-14,17-18H,1H2,2-7H3/b10-9+/t17-,18+/m0/s1.
What are the key properties of methyl (2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hepta-4,6-dienoate?
methyl (2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hepta-4,6-dienoate has a molecular weight of 380.99 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hepta-4,6-dienoate is sourced from PubChem (CID 101044827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).