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

C38H39O5PS — CID 11411121

IUPAC[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
SMILESCC(=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/C38H39O5PS/c1-28(39)35(44(30-16-8-4-9-17-30,31-18-10-5-11-19-31)32-20-12-6-13-21-32)36(40)43-34-26-29-24-25-38(34,37(29,2)3)27-45(41,42)33-22-14-7-15-23-33/h4-23,29,34H,24-27H2,1-3H3/t29-,34-,38-/m0/s1
InChIKeyNKYFZDIJCIAAKF-AEOVLEPASA-N
MW638.77 g/mol
LogP5.95
Rot. Bonds9

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

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate (PubChem CID 11411121) has the molecular formula C38H39O5PS and a molecular weight of 638.77 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
PubChem CID11411121
Molecular FormulaC38H39O5PS
Molecular Weight638.77 g/mol
Exact Mass638.23
IUPAC Name[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
SMILESCC(=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/C38H39O5PS/c1-28(39)35(44(30-16-8-4-9-17-30,31-18-10-5-11-19-31)32-20-12-6-13-21-32)36(40)43-34-26-29-24-25-38(34,37(29,2)3)27-45(41,42)33-22-14-7-15-23-33/h4-23,29,34H,24-27H2,1-3H3/t29-,34-,38-/m0/s1
InChIKeyNKYFZDIJCIAAKF-AEOVLEPASA-N
XLogP5.95
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 55.95
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'}

Analyze [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate?
The IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate (CID 11411121) is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate.
What is the SMILES notation for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate?
The canonical SMILES for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate is 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] 3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate?
The InChIKey is NKYFZDIJCIAAKF-AEOVLEPASA-N. The full InChI is InChI=1S/C38H39O5PS/c1-28(39)35(44(30-16-8-4-9-17-30,31-18-10-5-11-19-31)32-20-12-6-13-21-32)36(40)43-34-26-29-24-25-38(34,37(29,2)3)27-45(41,42)33-22-14-7-15-23-33/h4-23,29,34H,24-27H2,1-3H3/t29-,34-,38-/m0/s1.
What are the key properties of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate?
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate has a molecular weight of 638.77 g/mol, XLogP of 5.95, 9 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] 3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate is sourced from PubChem (CID 11411121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).