(5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane

C17H26O4S — CID 10359033

IUPAC(5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane
SMILESCc1ccc(S(=O)(=O)C[C@@H]2[C@@H](C)OC(C)(C)OC2(C)C)cc1
InChIInChI=1S/C17H26O4S/c1-12-7-9-14(10-8-12)22(18,19)11-15-13(2)20-17(5,6)21-16(15,3)4/h7-10,13,15H,11H2,1-6H3/t13-,15-/m1/s1
InChIKeyZQBCFXUMPWKQAJ-UKRRQHHQSA-N
MW326.46 g/mol
LogP3.33
Rot. Bonds3

About (5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane

(5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane (PubChem CID 10359033) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is (5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane.

Molecular Properties

Compound Name(5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane
PubChem CID10359033
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name(5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane
SMILESCc1ccc(S(=O)(=O)C[C@@H]2[C@@H](C)OC(C)(C)OC2(C)C)cc1
InChIInChI=1S/C17H26O4S/c1-12-7-9-14(10-8-12)22(18,19)11-15-13(2)20-17(5,6)21-16(15,3)4/h7-10,13,15H,11H2,1-6H3/t13-,15-/m1/s1
InChIKeyZQBCFXUMPWKQAJ-UKRRQHHQSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane with MolForge

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Related Compounds

1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
CID 135305328
(4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
CID 23241156
3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane
CID 10106376
(2S,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-yl-3-(trifluoromethyl)oxolan-2-ol
CID 102094701
1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
CID 748157
(1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 24740866
(4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
CID 101385436
1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
CID 157322194
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 14889030
(3S,4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-[[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)oxolan-2-one
CID 101266419
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane?
The IUPAC name of (5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane (CID 10359033) is (5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane.
What is the SMILES notation for (5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane?
The canonical SMILES for (5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane is Cc1ccc(S(=O)(=O)C[C@@H]2[C@@H](C)OC(C)(C)OC2(C)C)cc1.
What is the InChIKey of (5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane?
The InChIKey is ZQBCFXUMPWKQAJ-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H26O4S/c1-12-7-9-14(10-8-12)22(18,19)11-15-13(2)20-17(5,6)21-16(15,3)4/h7-10,13,15H,11H2,1-6H3/t13-,15-/m1/s1.
What are the key properties of (5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane?
(5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane has a molecular weight of 326.46 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane is sourced from PubChem (CID 10359033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).