[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate

C45H45O5PS — CID 11468245

IUPAC[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)[C@H](OC(=O)C(C(=O)CCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C45H45O5PS/c1-44(2)35-30-31-45(44,33-52(48,49)39-26-16-7-17-27-39)41(32-35)50-43(47)42(40(46)29-28-34-18-8-3-9-19-34)51(36-20-10-4-11-21-36,37-22-12-5-13-23-37)38-24-14-6-15-25-38/h3-27,35,41H,28-33H2,1-2H3/t35-,41-,45-/m1/s1
InChIKeyLBKVHCGNHDUDKZ-CRTVWQNKSA-N
MW728.89 g/mol
LogP7.57
Rot. Bonds12

About [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate

[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate (PubChem CID 11468245) has the molecular formula C45H45O5PS and a molecular weight of 728.89 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
PubChem CID11468245
Molecular FormulaC45H45O5PS
Molecular Weight728.89 g/mol
Exact Mass728.27
IUPAC Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)[C@H](OC(=O)C(C(=O)CCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C45H45O5PS/c1-44(2)35-30-31-45(44,33-52(48,49)39-26-16-7-17-27-39)41(32-35)50-43(47)42(40(46)29-28-34-18-8-3-9-19-34)51(36-20-10-4-11-21-36,37-22-12-5-13-23-37)38-24-14-6-15-25-38/h3-27,35,41H,28-33H2,1-2H3/t35-,41-,45-/m1/s1
InChIKeyLBKVHCGNHDUDKZ-CRTVWQNKSA-N
XLogP7.57
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 57.57
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-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The IUPAC name of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate (CID 11468245) is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate.
What is the SMILES notation for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The canonical SMILES for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)[C@H](OC(=O)C(C(=O)CCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The InChIKey is LBKVHCGNHDUDKZ-CRTVWQNKSA-N. The full InChI is InChI=1S/C45H45O5PS/c1-44(2)35-30-31-45(44,33-52(48,49)39-26-16-7-17-27-39)41(32-35)50-43(47)42(40(46)29-28-34-18-8-3-9-19-34)51(36-20-10-4-11-21-36,37-22-12-5-13-23-37)38-24-14-6-15-25-38/h3-27,35,41H,28-33H2,1-2H3/t35-,41-,45-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate?
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate has a molecular weight of 728.89 g/mol, XLogP of 7.57, 12 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-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate is sourced from PubChem (CID 11468245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).