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

C39H41O5PS — CID 11262291

IUPAC[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCCC(=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/C39H41O5PS/c1-4-34(40)36(45(30-17-9-5-10-18-30,31-19-11-6-12-20-31)32-21-13-7-14-22-32)37(41)44-35-27-29-25-26-39(35,38(29,2)3)28-46(42,43)33-23-15-8-16-24-33/h5-24,29,35H,4,25-28H2,1-3H3/t29-,35-,39-/m0/s1
InChIKeyQDQKJOOPHVCGLX-BZDMZOLCSA-N
MW652.79 g/mol
LogP6.34
Rot. Bonds10

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

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate (PubChem CID 11262291) has the molecular formula C39H41O5PS and a molecular weight of 652.79 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate
PubChem CID11262291
Molecular FormulaC39H41O5PS
Molecular Weight652.79 g/mol
Exact Mass652.24
IUPAC Name[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCCC(=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/C39H41O5PS/c1-4-34(40)36(45(30-17-9-5-10-18-30,31-19-11-6-12-20-31)32-21-13-7-14-22-32)37(41)44-35-27-29-25-26-39(35,38(29,2)3)28-46(42,43)33-23-15-8-16-24-33/h5-24,29,35H,4,25-28H2,1-3H3/t29-,35-,39-/m0/s1
InChIKeyQDQKJOOPHVCGLX-BZDMZOLCSA-N
XLogP6.34
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 56.34
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 [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate (CID 11262291) is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate.
What is the SMILES notation for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The canonical SMILES for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate is CCC(=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-λ5-phosphanylidene)pentanoate?
The InChIKey is QDQKJOOPHVCGLX-BZDMZOLCSA-N. The full InChI is InChI=1S/C39H41O5PS/c1-4-34(40)36(45(30-17-9-5-10-18-30,31-19-11-6-12-20-31)32-21-13-7-14-22-32)37(41)44-35-27-29-25-26-39(35,38(29,2)3)28-46(42,43)33-23-15-8-16-24-33/h5-24,29,35H,4,25-28H2,1-3H3/t29-,35-,39-/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-λ5-phosphanylidene)pentanoate?
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate has a molecular weight of 652.79 g/mol, XLogP of 6.34, 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] 3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate is sourced from PubChem (CID 11262291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).