[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate

C32H51ClN2O8S — CID 68591476

About [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate

[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate (PubChem CID 68591476) has the molecular formula C32H51ClN2O8S and a molecular weight of 659.29 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate.

Molecular Properties

• Compound Name: [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate
• PubChem CID: 68591476
• Molecular Formula: C32H51ClN2O8S
• Molecular Weight: 659.29 g/mol
• Exact Mass: 658.31
• IUPAC Name: [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate
• SMILES: CCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCC3)[C@@H](OC(=O)NS(=O)(=O)c3ccc(Cl)cc3)[C@@H]1OC(C)(C)O2
• InChI: InChI=1S/C32H51ClN2O8S/c1-4-5-6-7-8-9-10-11-12-15-22-39-24-32-29(42-31(2,3)43-32)28(27(41-32)23-35-20-13-14-21-35)40-30(36)34-44(37,38)26-18-16-25(33)17-19-26/h16-19,27-29H,4-15,20-24H2,1-3H3,(H,34,36)/t27-,28+,29-,32-/m0/s1
• InChIKey: YDCZWZXUZKVUPM-ZRDZJBIISA-N
• XLogP: 6.40
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.29
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate?

The IUPAC name of [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate (CID 68591476) is [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate.

What is the SMILES notation for [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate?

The canonical SMILES for [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate is CCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCC3)[C@@H](OC(=O)NS(=O)(=O)c3ccc(Cl)cc3)[C@@H]1OC(C)(C)O2.

What is the InChIKey of [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate?

The InChIKey is YDCZWZXUZKVUPM-ZRDZJBIISA-N. The full InChI is InChI=1S/C32H51ClN2O8S/c1-4-5-6-7-8-9-10-11-12-15-22-39-24-32-29(42-31(2,3)43-32)28(27(41-32)23-35-20-13-14-21-35)40-30(36)34-44(37,38)26-18-16-25(33)17-19-26/h16-19,27-29H,4-15,20-24H2,1-3H3,(H,34,36)/t27-,28+,29-,32-/m0/s1.

What are the key properties of [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate?

[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate has a molecular weight of 659.29 g/mol, XLogP of 6.40, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate is sourced from PubChem (CID 68591476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).