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

C20H30O8S — CID 122597583

About 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

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 (PubChem CID 122597583) has the molecular formula C20H30O8S and a molecular weight of 430.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 122597583
• Molecular Formula: C20H30O8S
• Molecular Weight: 430.52 g/mol
• Exact Mass: 430.17
• IUPAC Name: 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
• SMILES: Cc1ccc(S(=O)(=O)OCCOC(C)(C)OC2[C@@H](C)O[C@@H]3OC(C)(C)O[C@@H]23)cc1
• InChI: InChI=1S/C20H30O8S/c1-13-7-9-15(10-8-13)29(21,22)24-12-11-23-19(3,4)26-16-14(2)25-18-17(16)27-20(5,6)28-18/h7-10,14,16-18H,11-12H2,1-6H3/t14-,16?,17+,18-/m1/s1
• InChIKey: NUJAAHVXMBXNOS-HMONXNITSA-N
• XLogP: 2.73
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.52
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)OCCOC(C)(C)OC2[C@@H](C)O[C@@H]3OC(C)(C)O[C@@H]23)cc1.

What is the InChIKey of 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?

The InChIKey is NUJAAHVXMBXNOS-HMONXNITSA-N. The full InChI is InChI=1S/C20H30O8S/c1-13-7-9-15(10-8-13)29(21,22)24-12-11-23-19(3,4)26-16-14(2)25-18-17(16)27-20(5,6)28-18/h7-10,14,16-18H,11-12H2,1-6H3/t14-,16?,17+,18-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 430.52 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 122597583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).