(1R,7aR)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

C22H30O4S — CID 22796903

IUPAC(1R,7aR)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC[C@@]12CCC(=O)C(CS(=O)(=O)c3ccccc3)=C1CC[C@H]2OC(C)(C)C
InChIInChI=1S/C22H30O4S/c1-5-22-14-13-19(23)17(15-27(24,25)16-9-7-6-8-10-16)18(22)11-12-20(22)26-21(2,3)4/h6-10,20H,5,11-15H2,1-4H3/t20-,22-/m1/s1
InChIKeyAQKVRBWWYUZIQK-IFMALSPDSA-N
MW390.55 g/mol
LogP4.49
Rot. Bonds5

About (1R,7aR)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

(1R,7aR)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 22796903) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is (1R,7aR)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1R,7aR)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID22796903
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name(1R,7aR)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC[C@@]12CCC(=O)C(CS(=O)(=O)c3ccccc3)=C1CC[C@H]2OC(C)(C)C
InChIInChI=1S/C22H30O4S/c1-5-22-14-13-19(23)17(15-27(24,25)16-9-7-6-8-10-16)18(22)11-12-20(22)26-21(2,3)4/h6-10,20H,5,11-15H2,1-4H3/t20-,22-/m1/s1
InChIKeyAQKVRBWWYUZIQK-IFMALSPDSA-N
XLogP4.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
(1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 11047332
[4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate
CID 20340863
[5-(Benzenesulfonylmethyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 20340869
1-hydroxy-7a-methyl-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 20340877
4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 20340880
[7a-methyl-5-oxo-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate
CID 20340884
[4-(Benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate
CID 21408112
(7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 22795986
[(1S,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate
CID 22795989
(1R,7aR)-4-(benzenesulfinylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 22796004
(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 22796005

Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1R,7aR)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (CID 22796903) is (1R,7aR)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1R,7aR)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1R,7aR)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is CC[C@@]12CCC(=O)C(CS(=O)(=O)c3ccccc3)=C1CC[C@H]2OC(C)(C)C.
What is the InChIKey of (1R,7aR)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is AQKVRBWWYUZIQK-IFMALSPDSA-N. The full InChI is InChI=1S/C22H30O4S/c1-5-22-14-13-19(23)17(15-27(24,25)16-9-7-6-8-10-16)18(22)11-12-20(22)26-21(2,3)4/h6-10,20H,5,11-15H2,1-4H3/t20-,22-/m1/s1.
What are the key properties of (1R,7aR)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
(1R,7aR)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 390.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 22796903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).