methyl (2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate

C29H36F6O4Si — CID 87990316

IUPACmethyl (2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate
SMILESC=C(CO[Si](C)(C)C(C)(C)C)C(c1ccccc1)[C@H](O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C29H36F6O4Si/c1-18(17-38-40(7,8)27(3,4)5)24(20-12-10-9-11-13-20)25(26(36)37-6)39-19(2)21-14-22(28(30,31)32)16-23(15-21)29(33,34)35/h9-16,19,24-25H,1,17H2,2-8H3/t19-,24?,25+/m1/s1
InChIKeyXBCKFNUMMOGOGA-LOOXXMCZSA-N
MW590.68 g/mol
LogP8.71
Rot. Bonds10

About methyl (2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate

methyl (2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate (PubChem CID 87990316) has the molecular formula C29H36F6O4Si and a molecular weight of 590.68 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate
PubChem CID87990316
Molecular FormulaC29H36F6O4Si
Molecular Weight590.68 g/mol
Exact Mass590.23
IUPAC Namemethyl (2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate
SMILESC=C(CO[Si](C)(C)C(C)(C)C)C(c1ccccc1)[C@H](O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C29H36F6O4Si/c1-18(17-38-40(7,8)27(3,4)5)24(20-12-10-9-11-13-20)25(26(36)37-6)39-19(2)21-14-22(28(30,31)32)16-23(15-21)29(33,34)35/h9-16,19,24-25H,1,17H2,2-8H3/t19-,24?,25+/m1/s1
InChIKeyXBCKFNUMMOGOGA-LOOXXMCZSA-N
XLogP8.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate?
The IUPAC name of methyl (2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate (CID 87990316) is methyl (2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate.
What is the SMILES notation for methyl (2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate?
The canonical SMILES for methyl (2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate is C=C(CO[Si](C)(C)C(C)(C)C)C(c1ccccc1)[C@H](O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate?
The InChIKey is XBCKFNUMMOGOGA-LOOXXMCZSA-N. The full InChI is InChI=1S/C29H36F6O4Si/c1-18(17-38-40(7,8)27(3,4)5)24(20-12-10-9-11-13-20)25(26(36)37-6)39-19(2)21-14-22(28(30,31)32)16-23(15-21)29(33,34)35/h9-16,19,24-25H,1,17H2,2-8H3/t19-,24?,25+/m1/s1.
What are the key properties of methyl (2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate?
methyl (2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate has a molecular weight of 590.68 g/mol, XLogP of 8.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate is sourced from PubChem (CID 87990316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).