methyl (4R,5S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-4-methyl-5-(phenylmethoxymethyl)cyclohex-2-ene-1-carboxylate

C34H50O5Si — CID 134971802

IUPACmethyl (4R,5S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-4-methyl-5-(phenylmethoxymethyl)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C=C[C@@](C)(C(CCCOCc2ccccc2)O[Si](C)(C)C(C)(C)C)[C@@H](COCc2ccccc2)C1
InChIInChI=1S/C34H50O5Si/c1-33(2,3)40(6,7)39-31(19-14-22-37-24-27-15-10-8-11-16-27)34(4)21-20-29(32(35)36-5)23-30(34)26-38-25-28-17-12-9-13-18-28/h8-13,15-18,20-21,29-31H,14,19,22-26H2,1-7H3/t29?,30-,31?,34-/m1/s1
InChIKeyAIKKFCJQXIUFKJ-WJNWMRMQSA-N
MW566.86 g/mol
LogP7.96
Rot. Bonds14

About methyl (4R,5S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-4-methyl-5-(phenylmethoxymethyl)cyclohex-2-ene-1-carboxylate

methyl (4R,5S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-4-methyl-5-(phenylmethoxymethyl)cyclohex-2-ene-1-carboxylate (PubChem CID 134971802) has the molecular formula C34H50O5Si and a molecular weight of 566.86 g/mol. Its IUPAC name is methyl (4R,5S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-4-methyl-5-(phenylmethoxymethyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-4-methyl-5-(phenylmethoxymethyl)cyclohex-2-ene-1-carboxylate
PubChem CID134971802
Molecular FormulaC34H50O5Si
Molecular Weight566.86 g/mol
Exact Mass566.34
IUPAC Namemethyl (4R,5S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-4-methyl-5-(phenylmethoxymethyl)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C=C[C@@](C)(C(CCCOCc2ccccc2)O[Si](C)(C)C(C)(C)C)[C@@H](COCc2ccccc2)C1
InChIInChI=1S/C34H50O5Si/c1-33(2,3)40(6,7)39-31(19-14-22-37-24-27-15-10-8-11-16-27)34(4)21-20-29(32(35)36-5)23-30(34)26-38-25-28-17-12-9-13-18-28/h8-13,15-18,20-21,29-31H,14,19,22-26H2,1-7H3/t29?,30-,31?,34-/m1/s1
InChIKeyAIKKFCJQXIUFKJ-WJNWMRMQSA-N
XLogP7.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.86
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,14-Dioxo-7,9,11-triphenyl-3,8,10,15-tetraoxa-9-silaheptadecan-9-yl
CID 6367163
benzyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-phenylmethoxy-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate
CID 70697135
methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,4-diphenylbutanoate
CID 122190266
[(1R)-1,2,2-triphenyl-2-trimethylsilyloxyethyl] (2S,3S,4R)-2,3,4-trimethyl-5-oxohexanoate
CID 10984122
(2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid
CID 14610785
(2S,3S,5R)-5-(benzyloxy)-3-((tert-butyldimethylsilyl)oxy)-2-hexylhexadecanoic acid
CID 10348166
benzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate
CID 11573669
5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate
CID 134942484
Ethyl 8-acetyl-8-(4-fluorophenyl)-12-phenylmethoxyheptadecanoate
CID 21397401
methyl (2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate
CID 87990316
Methyl 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enoate
CID 87990317
Benzyl 4,4-difluoro-1-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxylate
CID 142602805

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-4-methyl-5-(phenylmethoxymethyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (4R,5S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-4-methyl-5-(phenylmethoxymethyl)cyclohex-2-ene-1-carboxylate (CID 134971802) is methyl (4R,5S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-4-methyl-5-(phenylmethoxymethyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (4R,5S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-4-methyl-5-(phenylmethoxymethyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (4R,5S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-4-methyl-5-(phenylmethoxymethyl)cyclohex-2-ene-1-carboxylate is COC(=O)C1C=C[C@@](C)(C(CCCOCc2ccccc2)O[Si](C)(C)C(C)(C)C)[C@@H](COCc2ccccc2)C1.
What is the InChIKey of methyl (4R,5S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-4-methyl-5-(phenylmethoxymethyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is AIKKFCJQXIUFKJ-WJNWMRMQSA-N. The full InChI is InChI=1S/C34H50O5Si/c1-33(2,3)40(6,7)39-31(19-14-22-37-24-27-15-10-8-11-16-27)34(4)21-20-29(32(35)36-5)23-30(34)26-38-25-28-17-12-9-13-18-28/h8-13,15-18,20-21,29-31H,14,19,22-26H2,1-7H3/t29?,30-,31?,34-/m1/s1.
What are the key properties of methyl (4R,5S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-4-methyl-5-(phenylmethoxymethyl)cyclohex-2-ene-1-carboxylate?
methyl (4R,5S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-4-methyl-5-(phenylmethoxymethyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 566.86 g/mol, XLogP of 7.96, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-4-methyl-5-(phenylmethoxymethyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 134971802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).