1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone

C17H18O5S — CID 72697237

IUPAC1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@H]2O[C@@H]3C[C@]3(S(=O)(=O)c3ccc(C)cc3)[C@@H]12
InChIInChI=1S/C17H18O5S/c1-9-4-6-12(7-5-9)23(19,20)17-8-13(17)22-16-15(17)14(10(2)18)11(3)21-16/h4-7,13,15-16H,8H2,1-3H3/t13-,15+,16+,17-/m1/s1
InChIKeyGQSSRTDDPNJWNT-BSWAZPDLSA-N
MW334.39 g/mol
LogP2.15
Rot. Bonds3

About 1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone

1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone (PubChem CID 72697237) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is 1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone
PubChem CID72697237
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@H]2O[C@@H]3C[C@]3(S(=O)(=O)c3ccc(C)cc3)[C@@H]12
InChIInChI=1S/C17H18O5S/c1-9-4-6-12(7-5-9)23(19,20)17-8-13(17)22-16-15(17)14(10(2)18)11(3)21-16/h4-7,13,15-16H,8H2,1-3H3/t13-,15+,16+,17-/m1/s1
InChIKeyGQSSRTDDPNJWNT-BSWAZPDLSA-N
XLogP2.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone with MolForge

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Related Compounds

dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate
CID 23727254
methyl 2-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
CID 23727335
(1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one
CID 72697236
3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione
CID 72697241
dimethyl 2-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate
CID 23726730
methyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
CID 23727295
1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone
CID 72696550
1-[(2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone
CID 72696815
1-[(2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone
CID 72696959
(1S,2R,3aS,8bR)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-8-one
CID 72697104
(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-9-methylsulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene
CID 72697238
(1S,2S,4R,6R)-9-(benzenesulfonyl)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene
CID 72697239

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone?
The IUPAC name of 1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone (CID 72697237) is 1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone is CC(=O)C1=C(C)O[C@H]2O[C@@H]3C[C@]3(S(=O)(=O)c3ccc(C)cc3)[C@@H]12.
What is the InChIKey of 1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone?
The InChIKey is GQSSRTDDPNJWNT-BSWAZPDLSA-N. The full InChI is InChI=1S/C17H18O5S/c1-9-4-6-12(7-5-9)23(19,20)17-8-13(17)22-16-15(17)14(10(2)18)11(3)21-16/h4-7,13,15-16H,8H2,1-3H3/t13-,15+,16+,17-/m1/s1.
What are the key properties of 1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone?
1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone has a molecular weight of 334.39 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone is sourced from PubChem (CID 72697237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).