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

C15H20O6S — CID 134969755

IUPAC[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate
SMILESC[C@@H]1O[C@H](COS(=O)(=O)c2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H20O6S/c1-10-13-14(21-15(2,3)20-13)12(19-10)9-18-22(16,17)11-7-5-4-6-8-11/h4-8,10,12-14H,9H2,1-3H3/t10-,12+,13-,14+/m0/s1
InChIKeyVWYXJDQJMMCSEO-AHLTXXRQSA-N
MW328.39 g/mol
LogP1.70
Rot. Bonds4

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

[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate (PubChem CID 134969755) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate.

Molecular Properties

Compound Name[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate
PubChem CID134969755
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Name[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate
SMILESC[C@@H]1O[C@H](COS(=O)(=O)c2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H20O6S/c1-10-13-14(21-15(2,3)20-13)12(19-10)9-18-22(16,17)11-7-5-4-6-8-11/h4-8,10,12-14H,9H2,1-3H3/t10-,12+,13-,14+/m0/s1
InChIKeyVWYXJDQJMMCSEO-AHLTXXRQSA-N
XLogP1.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate?
The IUPAC name of [(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate (CID 134969755) is [(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate.
What is the SMILES notation for [(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate?
The canonical SMILES for [(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate is C[C@@H]1O[C@H](COS(=O)(=O)c2ccccc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate?
The InChIKey is VWYXJDQJMMCSEO-AHLTXXRQSA-N. The full InChI is InChI=1S/C15H20O6S/c1-10-13-14(21-15(2,3)20-13)12(19-10)9-18-22(16,17)11-7-5-4-6-8-11/h4-8,10,12-14H,9H2,1-3H3/t10-,12+,13-,14+/m0/s1.
What are the key properties of [(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate?
[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate has a molecular weight of 328.39 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate is sourced from PubChem (CID 134969755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).