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

C41H45O5PS — CID 11490885

IUPAC[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate
SMILESCC(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/C41H45O5PS/c1-30(2)27-36(42)38(47(32-17-9-5-10-18-32,33-19-11-6-12-20-33)34-21-13-7-14-22-34)39(43)46-37-28-31-25-26-41(37,40(31,3)4)29-48(44,45)35-23-15-8-16-24-35/h5-24,30-31,37H,25-29H2,1-4H3/t31-,37-,41-/m1/s1
InChIKeyHYSGFOSEQPSFAO-UCBRDRHRSA-N
MW680.85 g/mol
LogP6.98
Rot. Bonds11

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

[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate (PubChem CID 11490885) has the molecular formula C41H45O5PS and a molecular weight of 680.85 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methyl-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] 5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate
PubChem CID11490885
Molecular FormulaC41H45O5PS
Molecular Weight680.85 g/mol
Exact Mass680.27
IUPAC Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate
SMILESCC(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/C41H45O5PS/c1-30(2)27-36(42)38(47(32-17-9-5-10-18-32,33-19-11-6-12-20-33)34-21-13-7-14-22-34)39(43)46-37-28-31-25-26-41(37,40(31,3)4)29-48(44,45)35-23-15-8-16-24-35/h5-24,30-31,37H,25-29H2,1-4H3/t31-,37-,41-/m1/s1
InChIKeyHYSGFOSEQPSFAO-UCBRDRHRSA-N
XLogP6.98
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 56.98
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] 5-methyl-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] 5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate (CID 11490885) is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methyl-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] 5-methyl-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] 5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate is CC(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 [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate?
The InChIKey is HYSGFOSEQPSFAO-UCBRDRHRSA-N. The full InChI is InChI=1S/C41H45O5PS/c1-30(2)27-36(42)38(47(32-17-9-5-10-18-32,33-19-11-6-12-20-33)34-21-13-7-14-22-34)39(43)46-37-28-31-25-26-41(37,40(31,3)4)29-48(44,45)35-23-15-8-16-24-35/h5-24,30-31,37H,25-29H2,1-4H3/t31-,37-,41-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate?
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate has a molecular weight of 680.85 g/mol, XLogP of 6.98, 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] 5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)hexanoate is sourced from PubChem (CID 11490885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).