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

C16H18O6S2 — CID 72697238

IUPAC(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-9-methylsulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene
SMILESCC1=C(S(C)(=O)=O)[C@H]2[C@@H](O1)O[C@@H]1C[C@@]12S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18O6S2/c1-9-4-6-11(7-5-9)24(19,20)16-8-12(16)22-15-13(16)14(10(2)21-15)23(3,17)18/h4-7,12-13,15H,8H2,1-3H3/t12-,13+,15+,16-/m1/s1
InChIKeyYOGAXNBPBMGXSB-BFJAYTPKSA-N
MW370.45 g/mol
LogP1.56
Rot. Bonds3

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

(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-9-methylsulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene (PubChem CID 72697238) has the molecular formula C16H18O6S2 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-9-methylsulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene.

Molecular Properties

Compound Name(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-9-methylsulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene
PubChem CID72697238
Molecular FormulaC16H18O6S2
Molecular Weight370.45 g/mol
Exact Mass370.05
IUPAC Name(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-9-methylsulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene
SMILESCC1=C(S(C)(=O)=O)[C@H]2[C@@H](O1)O[C@@H]1C[C@@]12S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18O6S2/c1-9-4-6-11(7-5-9)24(19,20)16-8-12(16)22-15-13(16)14(10(2)21-15)23(3,17)18/h4-7,12-13,15H,8H2,1-3H3/t12-,13+,15+,16-/m1/s1
InChIKeyYOGAXNBPBMGXSB-BFJAYTPKSA-N
XLogP1.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[5-(4-Methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane
CID 13433561
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
(2R,4S,5S)-2-methyl-4-(4-methylphenyl)sulfonyl-1,10-dioxaspiro[4.5]decane
CID 21637129
(2R,4R,5S)-2-methyl-4-(4-methylphenyl)sulfonyl-1,10-dioxaspiro[4.5]decane
CID 21637131
2-[4-(4-Methylphenyl)sulfonylbutoxy]oxane
CID 22076168
2-[5-(4-Methylphenyl)sulfonylpentoxy]oxane
CID 15673877
(2S,3R,4S)-2-ethoxy-3-[(4-methylphenyl)sulfonylmethyl]-4-prop-1-en-2-yloxolane
CID 21578290
(2S,3R,4R)-2-ethoxy-3-[(4-methylphenyl)sulfonylmethyl]-4-prop-1-en-2-yloxolane
CID 21578291
(2S,3S,4S)-2-ethoxy-3-[(4-methylphenyl)sulfonylmethyl]-4-prop-1-en-2-yloxolane
CID 21578292
(2S,4S,5S)-2-methyl-4-(4-methylphenyl)sulfonyl-1,10-dioxaspiro[4.5]decane
CID 21637130
(2S,4R,5S)-2-methyl-4-(4-methylphenyl)sulfonyl-1,10-dioxaspiro[4.5]decane
CID 21637132
(1R,3S,4R,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane
CID 23727249

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-9-methylsulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene?
The IUPAC name of (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) is (1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-9-methylsulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene.
What is the SMILES notation for (1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-9-methylsulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene?
The canonical SMILES for (1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-9-methylsulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene is CC1=C(S(C)(=O)=O)[C@H]2[C@@H](O1)O[C@@H]1C[C@@]12S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-9-methylsulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene?
The InChIKey is YOGAXNBPBMGXSB-BFJAYTPKSA-N. The full InChI is InChI=1S/C16H18O6S2/c1-9-4-6-11(7-5-9)24(19,20)16-8-12(16)22-15-13(16)14(10(2)21-15)23(3,17)18/h4-7,12-13,15H,8H2,1-3H3/t12-,13+,15+,16-/m1/s1.
What are the key properties of (1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-9-methylsulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene?
(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-9-methylsulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene has a molecular weight of 370.45 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-9-methylsulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene is sourced from PubChem (CID 72697238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).