[(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

C23H28O9S2 — CID 134882409

IUPAC[(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
SMILESCc1ccc(S(=O)(=O)COC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H28O9S2/c1-15-5-9-17(10-6-15)33(24,25)14-28-13-19-20(21-22(29-19)31-23(3,4)30-21)32-34(26,27)18-11-7-16(2)8-12-18/h5-12,19-22H,13-14H2,1-4H3/t19-,20+,21-,22-/m1/s1
InChIKeyRJSKAURAYAEKMU-CIAFKFPVSA-N
MW512.60 g/mol
LogP2.70
Rot. Bonds8

About [(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

[(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 (PubChem CID 134882409) has the molecular formula C23H28O9S2 and a molecular weight of 512.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134882409
Molecular FormulaC23H28O9S2
Molecular Weight512.60 g/mol
Exact Mass512.12
IUPAC Name[(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
SMILESCc1ccc(S(=O)(=O)COC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H28O9S2/c1-15-5-9-17(10-6-15)33(24,25)14-28-13-19-20(21-22(29-19)31-23(3,4)30-21)32-34(26,27)18-11-7-16(2)8-12-18/h5-12,19-22H,13-14H2,1-4H3/t19-,20+,21-,22-/m1/s1
InChIKeyRJSKAURAYAEKMU-CIAFKFPVSA-N
XLogP2.70
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
[(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
(4R-trans)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethyl bis(toluene-p-sulphonate)
CID 97446
(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 275953
Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
(3R,3aS,6R,6aS)-Hexahydrofuro[3,2-b]furan-3,6-diyl bis(4-methylbenzenesulfonate)
CID 268061
[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
[(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
CID 127044837
1,2-O-isopropylidene-3,5-di-O-p-tosyl-alpha-D-xylofuranose
CID 14095543
(3R,3aS,6R,6aS)-6-[(4-methylbenzenesulfonyl)oxy]-hexahydrofuro[3,2-b]furan-3-yl 4-methylbenzene-1-sulfonate
CID 51033200
[2,2-Dimethyl-5-(2-sulfinyl-1,3-dithiolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 261143
(4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl 4-methylbenzenesulfonate
CID 236623

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(S(=O)(=O)COC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(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?
The InChIKey is RJSKAURAYAEKMU-CIAFKFPVSA-N. The full InChI is InChI=1S/C23H28O9S2/c1-15-5-9-17(10-6-15)33(24,25)14-28-13-19-20(21-22(29-19)31-23(3,4)30-21)32-34(26,27)18-11-7-16(2)8-12-18/h5-12,19-22H,13-14H2,1-4H3/t19-,20+,21-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 512.60 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134882409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).