dimethyl 2-[(1S,3R,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate

C17H18O6Se — CID 11825449

IUPACdimethyl 2-[(1S,3R,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1[C@H]2C(=O)C[C@@H]1O[C@@H]2[Se]c1ccccc1
InChIInChI=1S/C17H18O6Se/c1-21-15(19)14(16(20)22-2)13-11-8-10(18)12(13)17(23-11)24-9-6-4-3-5-7-9/h3-7,11-14,17H,8H2,1-2H3/t11-,12+,13-,17+/m0/s1
InChIKeyDVISPZLVBYPCAJ-PFHKOEEOSA-N
MW397.29 g/mol
LogP-0.09
Rot. Bonds5

About dimethyl 2-[(1S,3R,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate

dimethyl 2-[(1S,3R,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate (PubChem CID 11825449) has the molecular formula C17H18O6Se and a molecular weight of 397.29 g/mol. Its IUPAC name is dimethyl 2-[(1S,3R,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,3R,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate
PubChem CID11825449
Molecular FormulaC17H18O6Se
Molecular Weight397.29 g/mol
Exact Mass398.03
IUPAC Namedimethyl 2-[(1S,3R,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1[C@H]2C(=O)C[C@@H]1O[C@@H]2[Se]c1ccccc1
InChIInChI=1S/C17H18O6Se/c1-21-15(19)14(16(20)22-2)13-11-8-10(18)12(13)17(23-11)24-9-6-4-3-5-7-9/h3-7,11-14,17H,8H2,1-2H3/t11-,12+,13-,17+/m0/s1
InChIKeyDVISPZLVBYPCAJ-PFHKOEEOSA-N
XLogP-0.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(1S,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate
CID 11090588
diethyl 2-[(S)-[(1S)-2-oxocyclopentyl]-phenylmethyl]propanedioate
CID 12966055
(3aR,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,5-dione
CID 134878229
methyl (3aR,7aR)-2-oxo-3-phenylselanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-carboxylate
CID 139265050
methyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylhept-5-enoate
CID 88799835
(2R,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylseleninylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione
CID 10598153
(2R,3aR,7S,7aS)-7,7a-dimethyl-4'-(phenylseleninylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione
CID 10669738
methyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate
CID 10895713
ethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate
CID 10957553
methyl (2S,3R,4S)-4-methyl-5-oxo-3-phenylselanyl-2-tridecyloxolane-3-carboxylate
CID 11103062
[(1S,3aS,4R,5S,6aS)-3a-methyl-3,6-dioxo-5-phenylselanyl-4-propan-2-yl-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate
CID 11826724
(3aR,4R,5R,6aS)-4-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12114454

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,3R,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1S,3R,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate (CID 11825449) is dimethyl 2-[(1S,3R,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,3R,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S,3R,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1[C@H]2C(=O)C[C@@H]1O[C@@H]2[Se]c1ccccc1.
What is the InChIKey of dimethyl 2-[(1S,3R,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate?
The InChIKey is DVISPZLVBYPCAJ-PFHKOEEOSA-N. The full InChI is InChI=1S/C17H18O6Se/c1-21-15(19)14(16(20)22-2)13-11-8-10(18)12(13)17(23-11)24-9-6-4-3-5-7-9/h3-7,11-14,17H,8H2,1-2H3/t11-,12+,13-,17+/m0/s1.
What are the key properties of dimethyl 2-[(1S,3R,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate?
dimethyl 2-[(1S,3R,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate has a molecular weight of 397.29 g/mol, XLogP of -0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,3R,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate is sourced from PubChem (CID 11825449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).