[(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate

C22H28O5S — CID 57029947

IUPAC[(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1CCC2=C(CS(=O)(=O)c3ccccc3)C(=O)CC[C@]21C
InChIInChI=1S/C22H28O5S/c1-21(2,3)20(24)27-19-11-10-17-16(18(23)12-13-22(17,19)4)14-28(25,26)15-8-6-5-7-9-15/h5-9,19H,10-14H2,1-4H3/t19-,22-/m1/s1
InChIKeyMTORMPZWDIXAJZ-DENIHFKCSA-N
MW404.53 g/mol
LogP3.88
Rot. Bonds4

About [(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate

[(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate (PubChem CID 57029947) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is [(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate
PubChem CID57029947
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name[(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1CCC2=C(CS(=O)(=O)c3ccccc3)C(=O)CC[C@]21C
InChIInChI=1S/C22H28O5S/c1-21(2,3)20(24)27-19-11-10-17-16(18(23)12-13-22(17,19)4)14-28(25,26)15-8-6-5-7-9-15/h5-9,19H,10-14H2,1-4H3/t19-,22-/m1/s1
InChIKeyMTORMPZWDIXAJZ-DENIHFKCSA-N
XLogP3.88
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
CID 10358650
methyl (2S,3aR,7aR)-7a-(benzenesulfonyl)-2,5-dimethyl-7-oxo-1,3,3a,4-tetrahydroindene-2-carboxylate
CID 13943368
5-(Benzenesulfonyl)-6-tert-butyloxan-2-one
CID 14291365
[2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate
CID 135012754
Dimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 135016675
ethyl 3-[1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexyl]propanoate
CID 138971433
(3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one
CID 166440200
6-(Benzenesulfonylmethyl)-4,4-dimethyloxan-2-one
CID 176436259
[(2E,6E)-5-acetyloxy-9-(3-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 9872607
[(2E,6E)-5-acetyloxy-9-(2-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 9894087
[(2E,6E)-5-acetyloxy-9-(4-fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 9915878
(1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 11047332

Frequently Asked Questions

What is the IUPAC name of [(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate (CID 57029947) is [(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H]1CCC2=C(CS(=O)(=O)c3ccccc3)C(=O)CC[C@]21C.
What is the InChIKey of [(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
The InChIKey is MTORMPZWDIXAJZ-DENIHFKCSA-N. The full InChI is InChI=1S/C22H28O5S/c1-21(2,3)20(24)27-19-11-10-17-16(18(23)12-13-22(17,19)4)14-28(25,26)15-8-6-5-7-9-15/h5-9,19H,10-14H2,1-4H3/t19-,22-/m1/s1.
What are the key properties of [(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
[(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate has a molecular weight of 404.53 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 57029947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).