[(3aR,4S,6R,6aR)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate

C17H22O7S — CID 176521882

IUPAC[(3aR,4S,6R,6aR)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H22O7S/c1-10-5-7-12(8-6-10)25(19,20)16-15-14(23-17(3,4)24-15)13(22-16)9-21-11(2)18/h5-8,13-16H,9H2,1-4H3/t13-,14-,15-,16+/m1/s1
InChIKeyIZHKKQUTWFGJMK-FPCVCCKLSA-N
MW370.42 g/mol
LogP1.58
Rot. Bonds4

About [(3aR,4S,6R,6aR)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate

[(3aR,4S,6R,6aR)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate (PubChem CID 176521882) has the molecular formula C17H22O7S and a molecular weight of 370.42 g/mol. Its IUPAC name is [(3aR,4S,6R,6aR)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4S,6R,6aR)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
PubChem CID176521882
Molecular FormulaC17H22O7S
Molecular Weight370.42 g/mol
Exact Mass370.11
IUPAC Name[(3aR,4S,6R,6aR)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H22O7S/c1-10-5-7-12(8-6-10)25(19,20)16-15-14(23-17(3,4)24-15)13(22-16)9-21-11(2)18/h5-8,13-16H,9H2,1-4H3/t13-,14-,15-,16+/m1/s1
InChIKeyIZHKKQUTWFGJMK-FPCVCCKLSA-N
XLogP1.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,4S,6R,6aR)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate with MolForge

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Related Compounds

Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
[(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
CID 127044837
(4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl 4-methylbenzenesulfonate
CID 236623
[[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate
CID 134916301
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
methyl 5-O-p-toluenesulfonyl-2,3-di-O-acetyl-alpha,beta-d-arabinofuranoside
CID 11003940
[(4R,5R)-5-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11317315
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 11811043
p-tolyl 2,3-anhydro-5,6-O-isopropylidene-1-thio-beta-D-talofuranoside
CID 15946913
1-O-acetyl-2,3,6-tri-O-methyl-5-O-p-toluenesulfonyl-alpha-d-glucofuranose
CID 129829692
(-)-methyl 3-O-acetyl-2-deoxy-5-O-(p-toluenesulfonyl)-d-ribofuranoside
CID 129841583
[(3aR,6S,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
CID 134864883

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,6aR)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The IUPAC name of [(3aR,4S,6R,6aR)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate (CID 176521882) is [(3aR,4S,6R,6aR)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate.
What is the SMILES notation for [(3aR,4S,6R,6aR)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The canonical SMILES for [(3aR,4S,6R,6aR)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4S,6R,6aR)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The InChIKey is IZHKKQUTWFGJMK-FPCVCCKLSA-N. The full InChI is InChI=1S/C17H22O7S/c1-10-5-7-12(8-6-10)25(19,20)16-15-14(23-17(3,4)24-15)13(22-16)9-21-11(2)18/h5-8,13-16H,9H2,1-4H3/t13-,14-,15-,16+/m1/s1.
What are the key properties of [(3aR,4S,6R,6aR)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
[(3aR,4S,6R,6aR)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate has a molecular weight of 370.42 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,6aR)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate is sourced from PubChem (CID 176521882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).