[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-oxoethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate

C16H20O7S — CID 102493097

IUPAC[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-oxoethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2CC=O)cc1
InChIInChI=1S/C16H20O7S/c1-10-4-6-11(7-5-10)24(18,19)23-13-12(8-9-17)20-15-14(13)21-16(2,3)22-15/h4-7,9,12-15H,8H2,1-3H3/t12-,13+,14-,15-/m1/s1
InChIKeyZSOWDLHWMOMOAJ-LXTVHRRPSA-N
MW356.40 g/mol
LogP1.53
Rot. Bonds5

About [(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-oxoethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate

[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-oxoethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate (PubChem CID 102493097) has the molecular formula C16H20O7S and a molecular weight of 356.40 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-oxoethyl)-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-(2-oxoethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
PubChem CID102493097
Molecular FormulaC16H20O7S
Molecular Weight356.40 g/mol
Exact Mass356.09
IUPAC Name[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-oxoethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2CC=O)cc1
InChIInChI=1S/C16H20O7S/c1-10-4-6-11(7-5-10)24(18,19)23-13-12(8-9-17)20-15-14(13)21-16(2,3)22-15/h4-7,9,12-15H,8H2,1-3H3/t12-,13+,14-,15-/m1/s1
InChIKeyZSOWDLHWMOMOAJ-LXTVHRRPSA-N
XLogP1.53
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-oxoethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 10337553
[(3aR,5S,6S,6aS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 129437979
[(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate
CID 99694819
[(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
[(3aR,5R,6S,6aR)-5-(methoxycarbonyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 71771359
[(3aR,5R)-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 88559759
[(6S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 169438641
[(2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 59721089
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 87637526
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54275117
[(3aR,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 131632719
[(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate
CID 59919073

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-oxoethyl)-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-(2-oxoethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate (CID 102493097) is [(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-oxoethyl)-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-(2-oxoethyl)-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-(2-oxoethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2CC=O)cc1.
What is the InChIKey of [(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-oxoethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate?
The InChIKey is ZSOWDLHWMOMOAJ-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H20O7S/c1-10-4-6-11(7-5-10)24(18,19)23-13-12(8-9-17)20-15-14(13)21-16(2,3)22-15/h4-7,9,12-15H,8H2,1-3H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-oxoethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate?
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-oxoethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate has a molecular weight of 356.40 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-oxoethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102493097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).