[(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

C23H30O5Se — CID 11826724

IUPAC[(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
SMILESCC(C)[C@H]1[C@H]([Se]c2ccccc2)C(=O)[C@@H]2[C@@H](COC(=O)C(C)(C)C)OC(=O)[C@@]21C
InChIInChI=1S/C23H30O5Se/c1-13(2)16-19(29-14-10-8-7-9-11-14)18(24)17-15(28-21(26)23(16,17)6)12-27-20(25)22(3,4)5/h7-11,13,15-17,19H,12H2,1-6H3/t15-,16+,17+,19+,23-/m1/s1
InChIKeyKNPMXJZCSHOBMX-UTJZJXFBSA-N
MW465.45 g/mol
LogP2.80
Rot. Bonds5

About [(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

[(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 (PubChem CID 11826724) has the molecular formula C23H30O5Se and a molecular weight of 465.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11826724
Molecular FormulaC23H30O5Se
Molecular Weight465.45 g/mol
Exact Mass466.13
IUPAC Name[(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
SMILESCC(C)[C@H]1[C@H]([Se]c2ccccc2)C(=O)[C@@H]2[C@@H](COC(=O)C(C)(C)C)OC(=O)[C@@]21C
InChIInChI=1S/C23H30O5Se/c1-13(2)16-19(29-14-10-8-7-9-11-14)18(24)17-15(28-21(26)23(16,17)6)12-27-20(25)22(3,4)5/h7-11,13,15-17,19H,12H2,1-6H3/t15-,16+,17+,19+,23-/m1/s1
InChIKeyKNPMXJZCSHOBMX-UTJZJXFBSA-N
XLogP2.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 2-[(1S,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate
CID 11090588
propan-2-yl 3-oxo-5-phenyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 101524358
dimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate
CID 139038307
(2R,3aR,7S,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione
CID 10597281
Methyl 2-(4-oxo-5-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl)acetate
CID 4432810
Ethyl 3-(4-benzyl-2-oxooxolane-3-carbonyl)-3-methyl-4-oxopentanoate
CID 3841077
methyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate
CID 10046675
methyl (1S,5S,6S,7R)-6-methyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate
CID 10362833
(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
(2R,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione
CID 10787334
(2S,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione
CID 11729133

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)[C@H]1[C@H]([Se]c2ccccc2)C(=O)[C@@H]2[C@@H](COC(=O)C(C)(C)C)OC(=O)[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is KNPMXJZCSHOBMX-UTJZJXFBSA-N. The full InChI is InChI=1S/C23H30O5Se/c1-13(2)16-19(29-14-10-8-7-9-11-14)18(24)17-15(28-21(26)23(16,17)6)12-27-20(25)22(3,4)5/h7-11,13,15-17,19H,12H2,1-6H3/t15-,16+,17+,19+,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 465.45 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11826724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).