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

C34H56N2O6 — CID 10008560

About [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-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-(dodecoxymethyl)-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 10008560) has the molecular formula C34H56N2O6 and a molecular weight of 588.83 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-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-(dodecoxymethyl)-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: 10008560
• Molecular Formula: C34H56N2O6
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.41
• IUPAC Name: [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
• SMILES: CCCCCCCCCCCCOC[C@@]12O[C@@H](CCCN3CCCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2
• InChI: InChI=1S/C34H56N2O6/c1-4-5-6-7-8-9-10-11-12-18-26-38-27-34-31(41-33(2,3)42-34)30(39-32(37)35-28-20-14-13-15-21-28)29(40-34)22-19-25-36-23-16-17-24-36/h13-15,20-21,29-31H,4-12,16-19,22-27H2,1-3H3,(H,35,37)/t29-,30+,31-,34-/m0/s1
• InChIKey: JKIPGBSZZMYNFX-HHISBTQYSA-N
• XLogP: 7.66
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	7.66
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-(dodecoxymethyl)-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-(dodecoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate (CID 10008560) is [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-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-(dodecoxymethyl)-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-(dodecoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate is CCCCCCCCCCCCOC[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-(dodecoxymethyl)-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 JKIPGBSZZMYNFX-HHISBTQYSA-N. The full InChI is InChI=1S/C34H56N2O6/c1-4-5-6-7-8-9-10-11-12-18-26-38-27-34-31(41-33(2,3)42-34)30(39-32(37)35-28-20-14-13-15-21-28)29(40-34)22-19-25-36-23-16-17-24-36/h13-15,20-21,29-31H,4-12,16-19,22-27H2,1-3H3,(H,35,37)/t29-,30+,31-,34-/m0/s1.

What are the key properties of [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-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-(dodecoxymethyl)-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 588.83 g/mol, XLogP of 7.66, 19 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-(dodecoxymethyl)-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 10008560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).