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

C38H63NO4SSi — CID 11093554

IUPAC1-[(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
SMILESC[C@H](/C=C(\O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C)O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C38H63NO4SSi/c1-29(30-18-12-9-13-19-30)26-35(43-45(7,8)36(2,3)4)42-34-27-31-24-25-38(34,37(31,5)6)28-44(40,41)39(32-20-14-10-15-21-32)33-22-16-11-17-23-33/h9,12-13,18-19,26,29,31-34H,10-11,14-17,20-25,27-28H2,1-8H3/b35-26+/t29-,31-,34-,38-/m1/s1
InChIKeySQDLQCARCMJEOO-DOTAOKLYSA-N
MW658.08 g/mol
LogP10.16
Rot. Bonds11

About 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

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 (PubChem CID 11093554) has the molecular formula C38H63NO4SSi and a molecular weight of 658.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID11093554
Molecular FormulaC38H63NO4SSi
Molecular Weight658.08 g/mol
Exact Mass657.42
IUPAC Name1-[(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
SMILESC[C@H](/C=C(\O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C)O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C38H63NO4SSi/c1-29(30-18-12-9-13-19-30)26-35(43-45(7,8)36(2,3)4)42-34-27-31-24-25-38(34,37(31,5)6)28-44(40,41)39(32-20-14-10-15-21-32)33-22-16-11-17-23-33/h9,12-13,18-19,26,29,31-34H,10-11,14-17,20-25,27-28H2,1-8H3/b35-26+/t29-,31-,34-,38-/m1/s1
InChIKeySQDLQCARCMJEOO-DOTAOKLYSA-N
XLogP10.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.08
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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-[dimethyl(phenyl)silyl]prop-2-enoate
CID 10077041
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]butanoate
CID 10416161
(E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium
CID 10075996
[(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
lithium (Z)-2-cyano-1-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-phenylprop-1-en-1-olate
CID 101626417
1-[(1S,2R,4R)-2-[(Z)-2-cyano-1-hydroxy-3-phenylprop-1-enoxy]-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide
CID 101626418

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](/C=C(\O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C)O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is SQDLQCARCMJEOO-DOTAOKLYSA-N. The full InChI is InChI=1S/C38H63NO4SSi/c1-29(30-18-12-9-13-19-30)26-35(43-45(7,8)36(2,3)4)42-34-27-31-24-25-38(34,37(31,5)6)28-44(40,41)39(32-20-14-10-15-21-32)33-22-16-11-17-23-33/h9,12-13,18-19,26,29,31-34H,10-11,14-17,20-25,27-28H2,1-8H3/b35-26+/t29-,31-,34-,38-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 658.08 g/mol, XLogP of 10.16, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11093554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).