(2S,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione

C21H24O3Se — CID 11729133

IUPAC(2S,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione
SMILESC[C@@H]1C=CC[C@@H]2C[C@@]3(C(=O)OCC3C[Se]c3ccccc3)C(=O)[C@@]21C
InChIInChI=1S/C21H24O3Se/c1-14-7-6-8-15-11-21(18(22)20(14,15)2)16(12-24-19(21)23)13-25-17-9-4-3-5-10-17/h3-7,9-10,14-16H,8,11-13H2,1-2H3/t14-,15-,16?,20-,21+/m1/s1
InChIKeyJBSCJTZHPJNLSK-NDUIABMZSA-N
MW403.38 g/mol
LogP2.79
Rot. Bonds3

About (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione

(2S,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione (PubChem CID 11729133) has the molecular formula C21H24O3Se and a molecular weight of 403.38 g/mol. Its IUPAC name is (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione.

Molecular Properties

Compound Name(2S,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione
PubChem CID11729133
Molecular FormulaC21H24O3Se
Molecular Weight403.38 g/mol
Exact Mass404.09
IUPAC Name(2S,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione
SMILESC[C@@H]1C=CC[C@@H]2C[C@@]3(C(=O)OCC3C[Se]c3ccccc3)C(=O)[C@@]21C
InChIInChI=1S/C21H24O3Se/c1-14-7-6-8-15-11-21(18(22)20(14,15)2)16(12-24-19(21)23)13-25-17-9-4-3-5-10-17/h3-7,9-10,14-16H,8,11-13H2,1-2H3/t14-,15-,16?,20-,21+/m1/s1
InChIKeyJBSCJTZHPJNLSK-NDUIABMZSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 44152800
Dipropan-2-yl 2-(acetyloxymethyl)-4-(4-fluorophenyl)cyclopentane-1,1-dicarboxylate
CID 101524356
propan-2-yl 5-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 101524361
Ethyl 2-benzhydryl-2-methyl-3-oxobutanoate
CID 44604267
ethyl 1-[(E)-1,3-diphenylprop-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 101861225
ethyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3-oxopropanoate
CID 134857147
Ethyl 2-oxo-5-phenylcyclopentane-1-carboxylate
CID 42632456
Ethyl 4-(4-fluorophenyl)-2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 118418689
Pentyl 5-oxo-2,3-diphenylcyclopentane-1-carboxylate
CID 254061
Methyl 5-oxo-2,3-diphenylcyclopentanecarboxylate
CID 254068
Ethyl 1-benzyl-2-oxocyclopentanecarboxylate
CID 266692
Ethyl 2-oxo-3-phenylcyclopentanecarboxylate
CID 10561546

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione?
The IUPAC name of (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione (CID 11729133) is (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione.
What is the SMILES notation for (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione?
The canonical SMILES for (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione is C[C@@H]1C=CC[C@@H]2C[C@@]3(C(=O)OCC3C[Se]c3ccccc3)C(=O)[C@@]21C.
What is the InChIKey of (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione?
The InChIKey is JBSCJTZHPJNLSK-NDUIABMZSA-N. The full InChI is InChI=1S/C21H24O3Se/c1-14-7-6-8-15-11-21(18(22)20(14,15)2)16(12-24-19(21)23)13-25-17-9-4-3-5-10-17/h3-7,9-10,14-16H,8,11-13H2,1-2H3/t14-,15-,16?,20-,21+/m1/s1.
What are the key properties of (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione?
(2S,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione has a molecular weight of 403.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylselanylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione is sourced from PubChem (CID 11729133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).