methyl (2R,3R)-5-oxo-3,5-diphenyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)selanyl]pentanoate

C28H32O4Se — CID 102207858

IUPACmethyl (2R,3R)-5-oxo-3,5-diphenyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)selanyl]pentanoate
SMILESCOC(=O)[C@H]([Se]C1C(=O)C2(C)CCC1C2(C)C)[C@H](CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O4Se/c1-27(2)21-15-16-28(27,3)25(30)24(21)33-23(26(31)32-4)20(18-11-7-5-8-12-18)17-22(29)19-13-9-6-10-14-19/h5-14,20-21,23-24H,15-17H2,1-4H3/t20-,21?,23-,24?,28?/m1/s1
InChIKeyUKQGYMYXAWLZBU-HGCNYCQQSA-N
MW511.52 g/mol
LogP5.52
Rot. Bonds8

About methyl (2R,3R)-5-oxo-3,5-diphenyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)selanyl]pentanoate

methyl (2R,3R)-5-oxo-3,5-diphenyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)selanyl]pentanoate (PubChem CID 102207858) has the molecular formula C28H32O4Se and a molecular weight of 511.52 g/mol. Its IUPAC name is methyl (2R,3R)-5-oxo-3,5-diphenyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)selanyl]pentanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-5-oxo-3,5-diphenyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)selanyl]pentanoate
PubChem CID102207858
Molecular FormulaC28H32O4Se
Molecular Weight511.52 g/mol
Exact Mass512.15
IUPAC Namemethyl (2R,3R)-5-oxo-3,5-diphenyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)selanyl]pentanoate
SMILESCOC(=O)[C@H]([Se]C1C(=O)C2(C)CCC1C2(C)C)[C@H](CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O4Se/c1-27(2)21-15-16-28(27,3)25(30)24(21)33-23(26(31)32-4)20(18-11-7-5-8-12-18)17-22(29)19-13-9-6-10-14-19/h5-14,20-21,23-24H,15-17H2,1-4H3/t20-,21?,23-,24?,28?/m1/s1
InChIKeyUKQGYMYXAWLZBU-HGCNYCQQSA-N
XLogP5.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-5-oxo-3,5-diphenyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)selanyl]pentanoate?
The IUPAC name of methyl (2R,3R)-5-oxo-3,5-diphenyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)selanyl]pentanoate (CID 102207858) is methyl (2R,3R)-5-oxo-3,5-diphenyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)selanyl]pentanoate.
What is the SMILES notation for methyl (2R,3R)-5-oxo-3,5-diphenyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)selanyl]pentanoate?
The canonical SMILES for methyl (2R,3R)-5-oxo-3,5-diphenyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)selanyl]pentanoate is COC(=O)[C@H]([Se]C1C(=O)C2(C)CCC1C2(C)C)[C@H](CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-5-oxo-3,5-diphenyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)selanyl]pentanoate?
The InChIKey is UKQGYMYXAWLZBU-HGCNYCQQSA-N. The full InChI is InChI=1S/C28H32O4Se/c1-27(2)21-15-16-28(27,3)25(30)24(21)33-23(26(31)32-4)20(18-11-7-5-8-12-18)17-22(29)19-13-9-6-10-14-19/h5-14,20-21,23-24H,15-17H2,1-4H3/t20-,21?,23-,24?,28?/m1/s1.
What are the key properties of methyl (2R,3R)-5-oxo-3,5-diphenyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)selanyl]pentanoate?
methyl (2R,3R)-5-oxo-3,5-diphenyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)selanyl]pentanoate has a molecular weight of 511.52 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-5-oxo-3,5-diphenyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)selanyl]pentanoate is sourced from PubChem (CID 102207858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).