[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate

C33H51NO4SSi — CID 10077041

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)/C=C/[Si](C)(C)c1ccccc1)C2
InChIInChI=1S/C33H51NO4SSi/c1-32(2)26-20-22-33(32,30(24-26)38-31(35)21-23-40(3,4)29-18-12-7-13-19-29)25-39(36,37)34(27-14-8-5-9-15-27)28-16-10-6-11-17-28/h7,12-13,18-19,21,23,26-28,30H,5-6,8-11,14-17,20,22,24-25H2,1-4H3/b23-21+/t26-,30-,33-/m1/s1
InChIKeyCXBINRCCYOGYBK-SYRUFDEQSA-N
MW585.93 g/mol
LogP6.73
Rot. Bonds9

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate (PubChem CID 10077041) has the molecular formula C33H51NO4SSi and a molecular weight of 585.93 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate
PubChem CID10077041
Molecular FormulaC33H51NO4SSi
Molecular Weight585.93 g/mol
Exact Mass585.33
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)/C=C/[Si](C)(C)c1ccccc1)C2
InChIInChI=1S/C33H51NO4SSi/c1-32(2)26-20-22-33(32,30(24-26)38-31(35)21-23-40(3,4)29-18-12-7-13-19-29)25-39(36,37)34(27-14-8-5-9-15-27)28-16-10-6-11-17-28/h7,12-13,18-19,21,23,26-28,30H,5-6,8-11,14-17,20,22,24-25H2,1-4H3/b23-21+/t26-,30-,33-/m1/s1
InChIKeyCXBINRCCYOGYBK-SYRUFDEQSA-N
XLogP6.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.93
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate 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,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate
CID 134870537
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-phenylprop-2-enoate
CID 10256368
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]butanoate
CID 10416161
[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enoate
CID 10005442
[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate
CID 10073955
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate
CID 10372233
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate
CID 10416162
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-4-methylpentanoate
CID 10438997
1-[(1S,2R,4R)-2-[(E,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylbut-1-enoxy]-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide
CID 11093554
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 14803994

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate (CID 10077041) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)/C=C/[Si](C)(C)c1ccccc1)C2.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate?
The InChIKey is CXBINRCCYOGYBK-SYRUFDEQSA-N. The full InChI is InChI=1S/C33H51NO4SSi/c1-32(2)26-20-22-33(32,30(24-26)38-31(35)21-23-40(3,4)29-18-12-7-13-19-29)25-39(36,37)34(27-14-8-5-9-15-27)28-16-10-6-11-17-28/h7,12-13,18-19,21,23,26-28,30H,5-6,8-11,14-17,20,22,24-25H2,1-4H3/b23-21+/t26-,30-,33-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate has a molecular weight of 585.93 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate is sourced from PubChem (CID 10077041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).