(7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one

C22H28O3S — CID 22795986

IUPAC(7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
SMILESCC(C)(C)C1OC2(CCC3=C(CSc4ccccc4)C(=O)CC[C@]32C)O1
InChIInChI=1S/C22H28O3S/c1-20(2,3)19-24-22(25-19)13-10-17-16(18(23)11-12-21(17,22)4)14-26-15-8-6-5-7-9-15/h5-9,19H,10-14H2,1-4H3/t19?,21-,22?/m1/s1
InChIKeyDRQHISNZHSJMCI-NJEKYYFSSA-N
MW372.53 g/mol
LogP5.35
Rot. Bonds3

About (7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one

(7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one (PubChem CID 22795986) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is (7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one.

Molecular Properties

Compound Name(7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
PubChem CID22795986
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Name(7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
SMILESCC(C)(C)C1OC2(CCC3=C(CSc4ccccc4)C(=O)CC[C@]32C)O1
InChIInChI=1S/C22H28O3S/c1-20(2,3)19-24-22(25-19)13-10-17-16(18(23)11-12-21(17,22)4)14-26-15-8-6-5-7-9-15/h5-9,19H,10-14H2,1-4H3/t19?,21-,22?/m1/s1
InChIKeyDRQHISNZHSJMCI-NJEKYYFSSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 134832513
(4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 135050509
(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
[7a-methyl-5-oxo-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate
CID 20340884
(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
(1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 22796006
(1R,7aR)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 22796903
[(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate
CID 57029947

Frequently Asked Questions

What is the IUPAC name of (7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one?
The IUPAC name of (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) is (7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one.
What is the SMILES notation for (7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one?
The canonical SMILES for (7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one is CC(C)(C)C1OC2(CCC3=C(CSc4ccccc4)C(=O)CC[C@]32C)O1.
What is the InChIKey of (7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one?
The InChIKey is DRQHISNZHSJMCI-NJEKYYFSSA-N. The full InChI is InChI=1S/C22H28O3S/c1-20(2,3)19-24-22(25-19)13-10-17-16(18(23)11-12-21(17,22)4)14-26-15-8-6-5-7-9-15/h5-9,19H,10-14H2,1-4H3/t19?,21-,22?/m1/s1.
What are the key properties of (7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one?
(7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one has a molecular weight of 372.53 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one is sourced from PubChem (CID 22795986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).