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

C24H30O10S2 — CID 98524521

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

[(3aS,4S,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 98524521) has the molecular formula C24H30O10S2 and a molecular weight of 542.63 g/mol. Its IUPAC name is [(3aS,4S,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(3aS,4S,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 98524521
• Molecular Formula: C24H30O10S2
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.13
• IUPAC Name: [(3aS,4S,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate
• SMILES: CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C24H30O10S2/c1-15-6-10-17(11-7-15)35(25,26)30-14-19-20-21(33-24(3,4)32-20)22(23(29-5)31-19)34-36(27,28)18-12-8-16(2)9-13-18/h6-13,19-23H,14H2,1-5H3/t19-,20-,21-,22-,23+/m0/s1
• InChIKey: SILDFMCCOWIZCF-XZCBWCRCSA-N
• XLogP: 2.67
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [(3aS,4S,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate (CID 98524521) is [(3aS,4S,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-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,4S,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [(3aS,4S,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-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]1OS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of [(3aS,4S,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is SILDFMCCOWIZCF-XZCBWCRCSA-N. The full InChI is InChI=1S/C24H30O10S2/c1-15-6-10-17(11-7-15)35(25,26)30-14-19-20-21(33-24(3,4)32-20)22(23(29-5)31-19)34-36(27,28)18-12-8-16(2)9-13-18/h6-13,19-23H,14H2,1-5H3/t19-,20-,21-,22-,23+/m0/s1.

What are the key properties of [(3aS,4S,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate?

[(3aS,4S,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 542.63 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4S,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 98524521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).