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

C21H28O2S — CID 22796006

IUPAC(1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC(C)(C)O[C@@H]1CCC2=C(CSc3ccccc3)C(=O)CC[C@]21C
InChIInChI=1S/C21H28O2S/c1-20(2,3)23-19-11-10-17-16(18(22)12-13-21(17,19)4)14-24-15-8-6-5-7-9-15/h5-9,19H,10-14H2,1-4H3/t19-,21-/m1/s1
InChIKeyCFEGSRIWONEKHD-TZIWHRDSSA-N
MW344.52 g/mol
LogP5.42
Rot. Bonds4

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

(1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 22796006) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID22796006
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Name(1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC(C)(C)O[C@@H]1CCC2=C(CSc3ccccc3)C(=O)CC[C@]21C
InChIInChI=1S/C21H28O2S/c1-20(2,3)23-19-11-10-17-16(18(22)12-13-21(17,19)4)14-24-15-8-6-5-7-9-15/h5-9,19H,10-14H2,1-4H3/t19-,21-/m1/s1
InChIKeyCFEGSRIWONEKHD-TZIWHRDSSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4'aS)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 11100024
(4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione
CID 57326845
(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 134832513
Ethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate
CID 10980154
(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
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

Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one (CID 22796006) is (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one is CC(C)(C)O[C@@H]1CCC2=C(CSc3ccccc3)C(=O)CC[C@]21C.
What is the InChIKey of (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is CFEGSRIWONEKHD-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H28O2S/c1-20(2,3)23-19-11-10-17-16(18(22)12-13-21(17,19)4)14-24-15-8-6-5-7-9-15/h5-9,19H,10-14H2,1-4H3/t19-,21-/m1/s1.
What are the key properties of (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
(1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 344.52 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 22796006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).