[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate

C42H47O5PS — CID 11262522

IUPAC[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate
SMILESCC(C)(C)CC(=O)C(C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H47O5PS/c1-40(2,3)29-36(43)38(48(32-18-10-6-11-19-32,33-20-12-7-13-21-33)34-22-14-8-15-23-34)39(44)47-37-28-31-26-27-42(37,41(31,4)5)30-49(45,46)35-24-16-9-17-25-35/h6-25,31,37H,26-30H2,1-5H3/t31-,37-,42-/m0/s1
InChIKeyDMMGPHVUYXSTJN-FRUNYSLASA-N
MW694.87 g/mol
LogP7.37
Rot. Bonds10

About [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate (PubChem CID 11262522) has the molecular formula C42H47O5PS and a molecular weight of 694.87 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate
PubChem CID11262522
Molecular FormulaC42H47O5PS
Molecular Weight694.87 g/mol
Exact Mass694.29
IUPAC Name[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate
SMILESCC(C)(C)CC(=O)C(C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H47O5PS/c1-40(2,3)29-36(43)38(48(32-18-10-6-11-19-32,33-20-12-7-13-21-33)34-22-14-8-15-23-34)39(44)47-37-28-31-26-27-42(37,41(31,4)5)30-49(45,46)35-24-16-9-17-25-35/h6-25,31,37H,26-30H2,1-5H3/t31-,37-,42-/m0/s1
InChIKeyDMMGPHVUYXSTJN-FRUNYSLASA-N
XLogP7.37
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.87
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate
CID 101370178
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate
CID 11082131
[(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate
CID 101392434
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-methyl-3-phenylpropanoate
CID 11734509
[(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate
CID 15189893
[(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate
CID 10915941
N,N-dicyclohexyl-1-[(4R)-7,7-dimethyl-2-phenoxy-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 91089560
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate
CID 10416162
[(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate
CID 100992403
2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 166844946
[(1R,2R,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 51006496
1-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-N-phenylmethanesulfonamide
CID 74033660

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate?
The IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate (CID 11262522) is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate.
What is the SMILES notation for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate?
The canonical SMILES for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate is CC(C)(C)CC(=O)C(C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate?
The InChIKey is DMMGPHVUYXSTJN-FRUNYSLASA-N. The full InChI is InChI=1S/C42H47O5PS/c1-40(2,3)29-36(43)38(48(32-18-10-6-11-19-32,33-20-12-7-13-21-33)34-22-14-8-15-23-34)39(44)47-37-28-31-26-27-42(37,41(31,4)5)30-49(45,46)35-24-16-9-17-25-35/h6-25,31,37H,26-30H2,1-5H3/t31-,37-,42-/m0/s1.
What are the key properties of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate?
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate has a molecular weight of 694.87 g/mol, XLogP of 7.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate is sourced from PubChem (CID 11262522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).