[(3aS,4R,6S,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate

C17H24O8S — CID 12897395

IUPAC[(3aS,4R,6S,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C17H24O8S/c1-10-5-7-11(8-6-10)26(19,20)22-9-12-14-15(25-17(2,3)24-14)13(18)16(21-4)23-12/h5-8,12-16,18H,9H2,1-4H3/t12-,13-,14+,15-,16+/m1/s1
InChIKeyXCYNJCRDVMCBCG-LJIZCISZSA-N
MW388.44 g/mol
LogP0.95
Rot. Bonds5

About [(3aS,4R,6S,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate

[(3aS,4R,6S,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 12897395) has the molecular formula C17H24O8S and a molecular weight of 388.44 g/mol. Its IUPAC name is [(3aS,4R,6S,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aS,4R,6S,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID12897395
Molecular FormulaC17H24O8S
Molecular Weight388.44 g/mol
Exact Mass388.12
IUPAC Name[(3aS,4R,6S,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C17H24O8S/c1-10-5-7-11(8-6-10)26(19,20)22-9-12-14-15(25-17(2,3)24-14)13(18)16(21-4)23-12/h5-8,12-16,18H,9H2,1-4H3/t12-,13-,14+,15-,16+/m1/s1
InChIKeyXCYNJCRDVMCBCG-LJIZCISZSA-N
XLogP0.95
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6S,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6S,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3aS,4R,6S,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate (CID 12897395) is [(3aS,4R,6S,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aS,4R,6S,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3aS,4R,6S,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate is CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of [(3aS,4R,6S,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XCYNJCRDVMCBCG-LJIZCISZSA-N. The full InChI is InChI=1S/C17H24O8S/c1-10-5-7-11(8-6-10)26(19,20)22-9-12-14-15(25-17(2,3)24-14)13(18)16(21-4)23-12/h5-8,12-16,18H,9H2,1-4H3/t12-,13-,14+,15-,16+/m1/s1.
What are the key properties of [(3aS,4R,6S,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate?
[(3aS,4R,6S,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 388.44 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6S,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12897395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).