methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate

C22H34O6SSi — CID 89361169

IUPACmethyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H]2[C@H]1[C@@H](OS(=O)(=O)c1ccc(C)cc1)C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H34O6SSi/c1-14-8-10-15(11-9-14)29(24,25)27-17-13-18(28-30(6,7)22(2,3)4)21-16(20(17)21)12-19(23)26-5/h8-11,16-18,20-21H,12-13H2,1-7H3/t16-,17-,18+,20+,21-/m0/s1
InChIKeyPGAVIZYMTOWEOE-NRVIEEGESA-N
MW454.66 g/mol
LogP4.29
Rot. Bonds7

About methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate

methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate (PubChem CID 89361169) has the molecular formula C22H34O6SSi and a molecular weight of 454.66 g/mol. Its IUPAC name is methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate
PubChem CID89361169
Molecular FormulaC22H34O6SSi
Molecular Weight454.66 g/mol
Exact Mass454.18
IUPAC Namemethyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H]2[C@H]1[C@@H](OS(=O)(=O)c1ccc(C)cc1)C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H34O6SSi/c1-14-8-10-15(11-9-14)29(24,25)27-17-13-18(28-30(6,7)22(2,3)4)21-16(20(17)21)12-19(23)26-5/h8-11,16-18,20-21H,12-13H2,1-7H3/t16-,17-,18+,20+,21-/m0/s1
InChIKeyPGAVIZYMTOWEOE-NRVIEEGESA-N
XLogP4.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate 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

[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840
(1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid
CID 20640085
(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid
CID 20640087
methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate
CID 91595080
methyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate
CID 88650148
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11269588
ethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10482319
[(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate
CID 154447210
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86600446
[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163781
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate?
The IUPAC name of methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate (CID 89361169) is methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate is COC(=O)C[C@@H]1[C@@H]2[C@H]1[C@@H](OS(=O)(=O)c1ccc(C)cc1)C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate?
The InChIKey is PGAVIZYMTOWEOE-NRVIEEGESA-N. The full InChI is InChI=1S/C22H34O6SSi/c1-14-8-10-15(11-9-14)29(24,25)27-17-13-18(28-30(6,7)22(2,3)4)21-16(20(17)21)12-19(23)26-5/h8-11,16-18,20-21H,12-13H2,1-7H3/t16-,17-,18+,20+,21-/m0/s1.
What are the key properties of methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate?
methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate has a molecular weight of 454.66 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate is sourced from PubChem (CID 89361169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).