(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol

C20H30O7S — CID 134870729

IUPAC(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol
SMILESCc1ccc(S(=O)(=O)CC[C@@H](O)C2OC(C)(C)O[C@@H]2C2COC(C)(C)O2)cc1
InChIInChI=1S/C20H30O7S/c1-13-6-8-14(9-7-13)28(22,23)11-10-15(21)17-18(27-20(4,5)26-17)16-12-24-19(2,3)25-16/h6-9,15-18,21H,10-12H2,1-5H3/t15-,16?,17?,18-/m1/s1
InChIKeyWWEYRRLKDQLOLR-AQEOSJORSA-N
MW414.52 g/mol
LogP2.19
Rot. Bonds6

About (1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol

(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol (PubChem CID 134870729) has the molecular formula C20H30O7S and a molecular weight of 414.52 g/mol. Its IUPAC name is (1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol.

Molecular Properties

Compound Name(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol
PubChem CID134870729
Molecular FormulaC20H30O7S
Molecular Weight414.52 g/mol
Exact Mass414.17
IUPAC Name(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol
SMILESCc1ccc(S(=O)(=O)CC[C@@H](O)C2OC(C)(C)O[C@@H]2C2COC(C)(C)O2)cc1
InChIInChI=1S/C20H30O7S/c1-13-6-8-14(9-7-13)28(22,23)11-10-15(21)17-18(27-20(4,5)26-17)16-12-24-19(2,3)25-16/h6-9,15-18,21H,10-12H2,1-5H3/t15-,16?,17?,18-/m1/s1
InChIKeyWWEYRRLKDQLOLR-AQEOSJORSA-N
XLogP2.19
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzene-1-sulfonate
CID 11244853
{(7S)-7-ethyl-9-isopropoxy-7-methyl-8-[4-(methylsulfonyl)phenyl]-1,4,6-trioxaspiro[4.4]non-8-en-2-yl}methanol
CID 11661549
[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 44303478
(1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 155562617
[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methanol
CID 134934219
2,3-O-(1-Methylethylidene)-1,6-bis-O-[(4-methylphenyl)sulfonyl]-beta-D-fructofuranose
CID 14679509
[5-[(2,2-Dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 72967150
[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 10860854
(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-ol
CID 11824127
[(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 14954346
(S)-3-((2R,3R,4R,5S)-5-Allyl-3-hydroxy-4-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)propane-1,2-diol
CID 58077742
4-(Benzenesulfonyl)-7-methyl-1-(2-methyl-1,3-dioxolan-2-yl)oct-6-ene-3,5-diol
CID 395715

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol?
The IUPAC name of (1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol (CID 134870729) is (1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol.
What is the SMILES notation for (1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol?
The canonical SMILES for (1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol is Cc1ccc(S(=O)(=O)CC[C@@H](O)C2OC(C)(C)O[C@@H]2C2COC(C)(C)O2)cc1.
What is the InChIKey of (1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol?
The InChIKey is WWEYRRLKDQLOLR-AQEOSJORSA-N. The full InChI is InChI=1S/C20H30O7S/c1-13-6-8-14(9-7-13)28(22,23)11-10-15(21)17-18(27-20(4,5)26-17)16-12-24-19(2,3)25-16/h6-9,15-18,21H,10-12H2,1-5H3/t15-,16?,17?,18-/m1/s1.
What are the key properties of (1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol?
(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol has a molecular weight of 414.52 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol is sourced from PubChem (CID 134870729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).