methyl 2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexyl]-2-phenylselanylacetate

C22H33FO3SeSi — CID 10766789

IUPACmethyl 2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexyl]-2-phenylselanylacetate
SMILESC=C1C(C([Se]c2ccccc2)C(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C22H33FO3SeSi/c1-15-18(20(21(24)25-5)27-17-11-9-8-10-12-17)13-16(14-19(15)23)26-28(6,7)22(2,3)4/h8-12,16,18-20H,1,13-14H2,2-7H3/t16-,18?,19+,20?/m1/s1
InChIKeyZSTSWTFYPKHCBM-OTBHMBEGSA-N
MW471.55 g/mol
LogP4.67
Rot. Bonds6

About methyl 2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexyl]-2-phenylselanylacetate

methyl 2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexyl]-2-phenylselanylacetate (PubChem CID 10766789) has the molecular formula C22H33FO3SeSi and a molecular weight of 471.55 g/mol. Its IUPAC name is methyl 2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexyl]-2-phenylselanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexyl]-2-phenylselanylacetate
PubChem CID10766789
Molecular FormulaC22H33FO3SeSi
Molecular Weight471.55 g/mol
Exact Mass472.13
IUPAC Namemethyl 2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexyl]-2-phenylselanylacetate
SMILESC=C1C(C([Se]c2ccccc2)C(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C22H33FO3SeSi/c1-15-18(20(21(24)25-5)27-17-11-9-8-10-12-17)13-16(14-19(15)23)26-28(6,7)22(2,3)4/h8-12,16,18-20H,1,13-14H2,2-7H3/t16-,18?,19+,20?/m1/s1
InChIKeyZSTSWTFYPKHCBM-OTBHMBEGSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexyl]-2-phenylselanylacetate 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 2-[(1R,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enylcyclopentyl]acetate
CID 134900951
2-[3-[7-(3-Fluorophenyl)heptan-3-yl]-5-methoxycyclohexyl]acetic acid
CID 56616801
cis-diethyl (1S,2S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylate
CID 57719340
ethyl 3-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-difluorocyclopropane-1-carboxylate
CID 59721602
methyl 2-[(1R,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-trimethylsilylprop-1-enyl]cyclopentyl]acetate
CID 10885702
methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate
CID 46944391
dimethyl (3S)-3-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]hexanedioate
CID 135010194
methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate
CID 135061384
Methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 10069930
propan-2-yl (Z)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclohexyl]hept-5-enoate
CID 132537004
methyl 2-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-trimethylsilylprop-1-enyl]cyclopentyl]acetate
CID 101041386
Methyl 4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate
CID 21619372

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexyl]-2-phenylselanylacetate?
The IUPAC name of methyl 2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexyl]-2-phenylselanylacetate (CID 10766789) is methyl 2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexyl]-2-phenylselanylacetate.
What is the SMILES notation for methyl 2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexyl]-2-phenylselanylacetate?
The canonical SMILES for methyl 2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexyl]-2-phenylselanylacetate is C=C1C(C([Se]c2ccccc2)C(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F.
What is the InChIKey of methyl 2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexyl]-2-phenylselanylacetate?
The InChIKey is ZSTSWTFYPKHCBM-OTBHMBEGSA-N. The full InChI is InChI=1S/C22H33FO3SeSi/c1-15-18(20(21(24)25-5)27-17-11-9-8-10-12-17)13-16(14-19(15)23)26-28(6,7)22(2,3)4/h8-12,16,18-20H,1,13-14H2,2-7H3/t16-,18?,19+,20?/m1/s1.
What are the key properties of methyl 2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexyl]-2-phenylselanylacetate?
methyl 2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexyl]-2-phenylselanylacetate has a molecular weight of 471.55 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexyl]-2-phenylselanylacetate is sourced from PubChem (CID 10766789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).