[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate

C40H43O5PS — CID 11456591

IUPAC[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate
SMILESCCCC(=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/C40H43O5PS/c1-4-17-35(41)37(46(31-18-9-5-10-19-31,32-20-11-6-12-21-32)33-22-13-7-14-23-33)38(42)45-36-28-30-26-27-40(36,39(30,2)3)29-47(43,44)34-24-15-8-16-25-34/h5-16,18-25,30,36H,4,17,26-29H2,1-3H3/t30-,36-,40-/m1/s1
InChIKeySFUIWUNWUIPZET-WBTOHBPYSA-N
MW666.82 g/mol
LogP6.73
Rot. Bonds11

About [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate

[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate (PubChem CID 11456591) has the molecular formula C40H43O5PS and a molecular weight of 666.82 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate
PubChem CID11456591
Molecular FormulaC40H43O5PS
Molecular Weight666.82 g/mol
Exact Mass666.26
IUPAC Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate
SMILESCCCC(=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/C40H43O5PS/c1-4-17-35(41)37(46(31-18-9-5-10-19-31,32-20-11-6-12-21-32)33-22-13-7-14-23-33)38(42)45-36-28-30-26-27-40(36,39(30,2)3)29-47(43,44)34-24-15-8-16-25-34/h5-16,18-25,30,36H,4,17,26-29H2,1-3H3/t30-,36-,40-/m1/s1
InChIKeySFUIWUNWUIPZET-WBTOHBPYSA-N
XLogP6.73
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 56.73
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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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate?
The IUPAC name of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate (CID 11456591) is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate.
What is the SMILES notation for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate?
The canonical SMILES for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate is CCCC(=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 [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate?
The InChIKey is SFUIWUNWUIPZET-WBTOHBPYSA-N. The full InChI is InChI=1S/C40H43O5PS/c1-4-17-35(41)37(46(31-18-9-5-10-19-31,32-20-11-6-12-21-32)33-22-13-7-14-23-33)38(42)45-36-28-30-26-27-40(36,39(30,2)3)29-47(43,44)34-24-15-8-16-25-34/h5-16,18-25,30,36H,4,17,26-29H2,1-3H3/t30-,36-,40-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate?
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate has a molecular weight of 666.82 g/mol, XLogP of 6.73, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate is sourced from PubChem (CID 11456591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).