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

C15H20O6S — CID 14889030

IUPAC[(3aR,5R,6S,6aR)-2,2,5-trimethyl-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]2C)cc1
InChIInChI=1S/C15H20O6S/c1-9-5-7-11(8-6-9)22(16,17)21-12-10(2)18-14-13(12)19-15(3,4)20-14/h5-8,10,12-14H,1-4H3/t10-,12+,13-,14-/m1/s1
InChIKeyDFCFMJUEHGEVDO-YXCITZCRSA-N
MW328.39 g/mol
LogP1.97
Rot. Bonds3

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

[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate (PubChem CID 14889030) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
PubChem CID14889030
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Name[(3aR,5R,6S,6aR)-2,2,5-trimethyl-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]2C)cc1
InChIInChI=1S/C15H20O6S/c1-9-5-7-11(8-6-9)22(16,17)21-12-10(2)18-14-13(12)19-15(3,4)20-14/h5-8,10,12-14H,1-4H3/t10-,12+,13-,14-/m1/s1
InChIKeyDFCFMJUEHGEVDO-YXCITZCRSA-N
XLogP1.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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-dimethyl-5-(2-oxoethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 102493097
2-[2-[[(3aR,5R,6aS)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propan-2-yloxy]ethyl 4-methylbenzenesulfonate
CID 122597583
[(1R,2S,6R,8S,9R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methylbenzenesulfonate
CID 100909035
[(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
[(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
[(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl 4-methylbenzenesulfonate
CID 12897389
[(3aR,6S,7S,7aR)-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate
CID 54316744

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate (CID 14889030) is [(3aR,5R,6S,6aR)-2,2,5-trimethyl-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)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3aR,5R,6S,6aR)-2,2,5-trimethyl-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]2C)cc1.
What is the InChIKey of [(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate?
The InChIKey is DFCFMJUEHGEVDO-YXCITZCRSA-N. The full InChI is InChI=1S/C15H20O6S/c1-9-5-7-11(8-6-9)22(16,17)21-12-10(2)18-14-13(12)19-15(3,4)20-14/h5-8,10,12-14H,1-4H3/t10-,12+,13-,14-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate?
[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate has a molecular weight of 328.39 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14889030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).