[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate

C32H52N2O6 — CID 10030717

About [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate

[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate (PubChem CID 10030717) has the molecular formula C32H52N2O6 and a molecular weight of 560.78 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
• PubChem CID: 10030717
• Molecular Formula: C32H52N2O6
• Molecular Weight: 560.78 g/mol
• Exact Mass: 560.38
• IUPAC Name: [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
• SMILES: CCCCCCCCCCOC[C@@]12O[C@@H](CCCN3CCCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2
• InChI: InChI=1S/C32H52N2O6/c1-4-5-6-7-8-9-10-16-24-36-25-32-29(39-31(2,3)40-32)28(37-30(35)33-26-18-12-11-13-19-26)27(38-32)20-17-23-34-21-14-15-22-34/h11-13,18-19,27-29H,4-10,14-17,20-25H2,1-3H3,(H,33,35)/t27-,28+,29-,32-/m0/s1
• InChIKey: HAYMOWZIYKHRFS-ZRDZJBIISA-N
• XLogP: 6.88
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.78
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?

The IUPAC name of [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate (CID 10030717) is [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate.

What is the SMILES notation for [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?

The canonical SMILES for [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate is CCCCCCCCCCOC[C@@]12O[C@@H](CCCN3CCCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2.

What is the InChIKey of [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?

The InChIKey is HAYMOWZIYKHRFS-ZRDZJBIISA-N. The full InChI is InChI=1S/C32H52N2O6/c1-4-5-6-7-8-9-10-16-24-36-25-32-29(39-31(2,3)40-32)28(37-30(35)33-26-18-12-11-13-19-26)27(38-32)20-17-23-34-21-14-15-22-34/h11-13,18-19,27-29H,4-10,14-17,20-25H2,1-3H3,(H,33,35)/t27-,28+,29-,32-/m0/s1.

What are the key properties of [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?

[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate has a molecular weight of 560.78 g/mol, XLogP of 6.88, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate is sourced from PubChem (CID 10030717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).