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

C21H20O6S2 — CID 72697239

IUPAC(1S,2S,4R,6R)-9-(benzenesulfonyl)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene
SMILESCC1=C(S(=O)(=O)c2ccccc2)[C@H]2[C@@H](O1)O[C@@H]1C[C@@]12S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20O6S2/c1-13-8-10-16(11-9-13)29(24,25)21-12-17(21)27-20-18(21)19(14(2)26-20)28(22,23)15-6-4-3-5-7-15/h3-11,17-18,20H,12H2,1-2H3/t17-,18+,20+,21-/m1/s1
InChIKeyAEONLPBKUNGHEG-YXYSEUPNSA-N
MW432.52 g/mol
LogP2.99
Rot. Bonds4

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

(1S,2S,4R,6R)-9-(benzenesulfonyl)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene (PubChem CID 72697239) has the molecular formula C21H20O6S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is (1S,2S,4R,6R)-9-(benzenesulfonyl)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene.

Molecular Properties

Compound Name(1S,2S,4R,6R)-9-(benzenesulfonyl)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene
PubChem CID72697239
Molecular FormulaC21H20O6S2
Molecular Weight432.52 g/mol
Exact Mass432.07
IUPAC Name(1S,2S,4R,6R)-9-(benzenesulfonyl)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene
SMILESCC1=C(S(=O)(=O)c2ccccc2)[C@H]2[C@@H](O1)O[C@@H]1C[C@@]12S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20O6S2/c1-13-8-10-16(11-9-13)29(24,25)21-12-17(21)27-20-18(21)19(14(2)26-20)28(22,23)15-6-4-3-5-7-15/h3-11,17-18,20H,12H2,1-2H3/t17-,18+,20+,21-/m1/s1
InChIKeyAEONLPBKUNGHEG-YXYSEUPNSA-N
XLogP2.99
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonylmethoxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 134882409
[1-(Oxan-2-yloxy)-4-phenylsulfanylhex-5-en-2-yl] 4-methylbenzenesulfonate
CID 10004557
(1R,3S,4R,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane
CID 23727249
(1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane
CID 23727251
(1R,3R,4R,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane
CID 23727255
(1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane
CID 23727334
(1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one
CID 46242950
[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol
CID 72697100
[(2R,3S,3aR,6aS)-4-(benzenesulfonyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol
CID 72697101
(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
(1R,3aR,6aS)-1-ethoxy-3a-(4-methylphenyl)sulfinyl-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one
CID 101510583

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R)-9-(benzenesulfonyl)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene?
The IUPAC name of (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) is (1S,2S,4R,6R)-9-(benzenesulfonyl)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene.
What is the SMILES notation for (1S,2S,4R,6R)-9-(benzenesulfonyl)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene?
The canonical SMILES for (1S,2S,4R,6R)-9-(benzenesulfonyl)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene is CC1=C(S(=O)(=O)c2ccccc2)[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)-9-(benzenesulfonyl)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene?
The InChIKey is AEONLPBKUNGHEG-YXYSEUPNSA-N. The full InChI is InChI=1S/C21H20O6S2/c1-13-8-10-16(11-9-13)29(24,25)21-12-17(21)27-20-18(21)19(14(2)26-20)28(22,23)15-6-4-3-5-7-15/h3-11,17-18,20H,12H2,1-2H3/t17-,18+,20+,21-/m1/s1.
What are the key properties of (1S,2S,4R,6R)-9-(benzenesulfonyl)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene?
(1S,2S,4R,6R)-9-(benzenesulfonyl)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene has a molecular weight of 432.52 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6R)-9-(benzenesulfonyl)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-ene is sourced from PubChem (CID 72697239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).