(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

C19H26O8S — CID 123161163

IUPAC(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESCc1ccccc1S(=O)(=O)[C@@]1(O)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H26O8S/c1-11-8-6-7-9-13(11)28(21,22)19(20)14(12-10-23-17(2,3)25-12)24-16-15(19)26-18(4,5)27-16/h6-9,12,14-16,20H,10H2,1-5H3/t12-,14-,15+,16-,19+/m1/s1
InChIKeyGNDJVQUYSXMZME-YLUTUWDDSA-N
MW414.48 g/mol
LogP1.49
Rot. Bonds3

About (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 123161163) has the molecular formula C19H26O8S and a molecular weight of 414.48 g/mol. Its IUPAC name is (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID123161163
Molecular FormulaC19H26O8S
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Name(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESCc1ccccc1S(=O)(=O)[C@@]1(O)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H26O8S/c1-11-8-6-7-9-13(11)28(21,22)19(20)14(12-10-23-17(2,3)25-12)24-16-15(19)26-18(4,5)27-16/h6-9,12,14-16,20H,10H2,1-5H3/t12-,14-,15+,16-,19+/m1/s1
InChIKeyGNDJVQUYSXMZME-YLUTUWDDSA-N
XLogP1.49
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-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
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 26357
[5-[(2,2-Dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 72967150
1,2:5,6-Di-o-isopropylidene-3-o-tosyl-alpha-d-glucofuranose
CID 11058757
1,2:5,6-Di-O-isopropylidene-3-O-p-toluenesulfonyl-|A-D-allofuranose
CID 21829460
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 3246050
[(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 13750045
5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(R)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 138563730
1,2-O-Isopropylidene-5,6-di-O-toluenesulfonyl-alpha-d-glucofuranose
CID 413818
[(3aR,6R,6aR)-4-hydroxy-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 54263497
[(2R,3S,4R,5S)-2-(1,3-dioxolan-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15478863
[(2S)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 15613120

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (CID 123161163) is (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is Cc1ccccc1S(=O)(=O)[C@@]1(O)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is GNDJVQUYSXMZME-YLUTUWDDSA-N. The full InChI is InChI=1S/C19H26O8S/c1-11-8-6-7-9-13(11)28(21,22)19(20)14(12-10-23-17(2,3)25-12)24-16-15(19)26-18(4,5)27-16/h6-9,12,14-16,20H,10H2,1-5H3/t12-,14-,15+,16-,19+/m1/s1.
What are the key properties of (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 414.48 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 123161163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).