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

C21H24O4Se — CID 10598153

IUPAC(2R,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylseleninylmethyl)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](=O)c3ccccc3)C(=O)[C@@]21C
InChIInChI=1S/C21H24O4Se/c1-14-7-6-8-15-11-21(18(22)20(14,15)2)16(12-25-19(21)23)13-26(24)17-9-4-3-5-10-17/h3-7,9-10,14-16H,8,11-13H2,1-2H3/t14-,15-,16?,20-,21-,26?/m1/s1
InChIKeyNVIALDCXBZTSDH-YKXQXLDDSA-N
MW419.38 g/mol
LogP2.67
Rot. Bonds3

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

(2R,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylseleninylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione (PubChem CID 10598153) has the molecular formula C21H24O4Se and a molecular weight of 419.38 g/mol. Its IUPAC name is (2R,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylseleninylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione.

Molecular Properties

Compound Name(2R,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylseleninylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione
PubChem CID10598153
Molecular FormulaC21H24O4Se
Molecular Weight419.38 g/mol
Exact Mass420.08
IUPAC Name(2R,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylseleninylmethyl)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](=O)c3ccccc3)C(=O)[C@@]21C
InChIInChI=1S/C21H24O4Se/c1-14-7-6-8-15-11-21(18(22)20(14,15)2)16(12-25-19(21)23)13-26(24)17-9-4-3-5-10-17/h3-7,9-10,14-16H,8,11-13H2,1-2H3/t14-,15-,16?,20-,21-,26?/m1/s1
InChIKeyNVIALDCXBZTSDH-YKXQXLDDSA-N
XLogP2.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (2R,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylseleninylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione with MolForge

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Related Compounds

Diethyl 7-oxo-8-phenyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 9997483
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
Diethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate
CID 11760759
Ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate
CID 85249098
ethyl 1-[(E)-1,3-diphenylprop-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 101861225
Ethyl 2-oxo-5-phenylcyclopentane-1-carboxylate
CID 42632456
[(2R,3S,4R)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate
CID 10062794
[(2R,3S,4S)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate
CID 10446926
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

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylseleninylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione?
The IUPAC name of (2R,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylseleninylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione (CID 10598153) is (2R,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylseleninylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione.
What is the SMILES notation for (2R,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylseleninylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione?
The canonical SMILES for (2R,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylseleninylmethyl)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](=O)c3ccccc3)C(=O)[C@@]21C.
What is the InChIKey of (2R,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylseleninylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione?
The InChIKey is NVIALDCXBZTSDH-YKXQXLDDSA-N. The full InChI is InChI=1S/C21H24O4Se/c1-14-7-6-8-15-11-21(18(22)20(14,15)2)16(12-25-19(21)23)13-26(24)17-9-4-3-5-10-17/h3-7,9-10,14-16H,8,11-13H2,1-2H3/t14-,15-,16?,20-,21-,26?/m1/s1.
What are the key properties of (2R,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylseleninylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione?
(2R,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylseleninylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione has a molecular weight of 419.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7R,7aS)-7,7a-dimethyl-4'-(phenylseleninylmethyl)spiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione is sourced from PubChem (CID 10598153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).