methyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate

C22H35NO6SSi — CID 15666491

IUPACmethyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C=C[C@@H](NS(=O)(=O)c2ccc(C)cc2)C[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35NO6SSi/c1-16-8-10-19(11-9-16)30(26,27)23-18-12-13-22(25,20(24)28-5)17(14-18)15-29-31(6,7)21(2,3)4/h8-13,17-18,23,25H,14-15H2,1-7H3/t17-,18-,22-/m1/s1
InChIKeyAVBFOYMZNLQNDA-JBYIUTFZSA-N
MW469.68 g/mol
LogP3.14
Rot. Bonds7

About methyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate

methyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate (PubChem CID 15666491) has the molecular formula C22H35NO6SSi and a molecular weight of 469.68 g/mol. Its IUPAC name is methyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate
PubChem CID15666491
Molecular FormulaC22H35NO6SSi
Molecular Weight469.68 g/mol
Exact Mass469.20
IUPAC Namemethyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C=C[C@@H](NS(=O)(=O)c2ccc(C)cc2)C[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35NO6SSi/c1-16-8-10-19(11-9-16)30(26,27)23-18-12-13-22(25,20(24)28-5)17(14-18)15-29-31(6,7)21(2,3)4/h8-13,17-18,23,25H,14-15H2,1-7H3/t17-,18-,22-/m1/s1
InChIKeyAVBFOYMZNLQNDA-JBYIUTFZSA-N
XLogP3.14
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.68
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 59051238
1-[(2S,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-3-(4-methylphenyl)sulfonylurea
CID 122178236
N-[1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methyl-4-oxopyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 101247692
[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 101369421
N-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methylbenzenesulfonamide
CID 163216298
[(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate
CID 11005717
N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide
CID 11775377
[(1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48S,49S)-10,35-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30-tetrakis[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 4-methylbenzenesulfonate
CID 21456703
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-15,35-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,20,25,30-tetrakis[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 4-methylbenzenesulfonate
CID 10772910
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 102585686
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate (CID 15666491) is methyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate is COC(=O)[C@@]1(O)C=C[C@@H](NS(=O)(=O)c2ccc(C)cc2)C[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate?
The InChIKey is AVBFOYMZNLQNDA-JBYIUTFZSA-N. The full InChI is InChI=1S/C22H35NO6SSi/c1-16-8-10-19(11-9-16)30(26,27)23-18-12-13-22(25,20(24)28-5)17(14-18)15-29-31(6,7)21(2,3)4/h8-13,17-18,23,25H,14-15H2,1-7H3/t17-,18-,22-/m1/s1.
What are the key properties of methyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate?
methyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate has a molecular weight of 469.68 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 15666491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).