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

C23H22Cl3NO6S — CID 88544544

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

[(4R,6R)-2,2-dimethyl-4-(2,5,6-trichloroindol-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate (PubChem CID 88544544) has the molecular formula C23H22Cl3NO6S and a molecular weight of 546.86 g/mol. Its IUPAC name is [(4R,6R)-2,2-dimethyl-4-(2,5,6-trichloroindol-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(4R,6R)-2,2-dimethyl-4-(2,5,6-trichloroindol-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 88544544
• Molecular Formula: C23H22Cl3NO6S
• Molecular Weight: 546.86 g/mol
• Exact Mass: 545.02
• IUPAC Name: [(4R,6R)-2,2-dimethyl-4-(2,5,6-trichloroindol-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3c(Cl)cc4cc(Cl)c(Cl)cc43)C3OC(C)(C)OC32)cc1
• InChI: InChI=1S/C23H22Cl3NO6S/c1-12-4-6-14(7-5-12)34(28,29)30-11-18-20-21(33-23(2,3)32-20)22(31-18)27-17-10-16(25)15(24)8-13(17)9-19(27)26/h4-10,18,20-22H,11H2,1-3H3/t18-,20?,21?,22-/m1/s1
• InChIKey: AVGXPXNGADAZSO-DZVQBONVSA-N
• XLogP: 5.73
• TPSA: 75.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.86
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,6R)-2,2-dimethyl-4-(2,5,6-trichloroindol-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [(4R,6R)-2,2-dimethyl-4-(2,5,6-trichloroindol-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate (CID 88544544) is [(4R,6R)-2,2-dimethyl-4-(2,5,6-trichloroindol-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [(4R,6R)-2,2-dimethyl-4-(2,5,6-trichloroindol-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [(4R,6R)-2,2-dimethyl-4-(2,5,6-trichloroindol-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3c(Cl)cc4cc(Cl)c(Cl)cc43)C3OC(C)(C)OC32)cc1.

What is the InChIKey of [(4R,6R)-2,2-dimethyl-4-(2,5,6-trichloroindol-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is AVGXPXNGADAZSO-DZVQBONVSA-N. The full InChI is InChI=1S/C23H22Cl3NO6S/c1-12-4-6-14(7-5-12)34(28,29)30-11-18-20-21(33-23(2,3)32-20)22(31-18)27-17-10-16(25)15(24)8-13(17)9-19(27)26/h4-10,18,20-22H,11H2,1-3H3/t18-,20?,21?,22-/m1/s1.

What are the key properties of [(4R,6R)-2,2-dimethyl-4-(2,5,6-trichloroindol-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate?

[(4R,6R)-2,2-dimethyl-4-(2,5,6-trichloroindol-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 546.86 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6R)-2,2-dimethyl-4-(2,5,6-trichloroindol-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88544544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).