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

C35H57ClN2O6 — CID 10349136

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

[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(3-piperidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate (PubChem CID 10349136) has the molecular formula C35H57ClN2O6 and a molecular weight of 637.30 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(3-piperidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate.

Molecular Properties

• Compound Name: [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(3-piperidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
• PubChem CID: 10349136
• Molecular Formula: C35H57ClN2O6
• Molecular Weight: 637.30 g/mol
• Exact Mass: 636.39
• IUPAC Name: [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(3-piperidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
• SMILES: CCCCCCCCCCCCOC[C@@]12O[C@@H](CCCN3CCCCC3)[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H]1OC(C)(C)O2
• InChI: InChI=1S/C35H57ClN2O6/c1-4-5-6-7-8-9-10-11-12-16-26-40-27-35-32(43-34(2,3)44-35)31(41-33(39)37-29-21-19-28(36)20-22-29)30(42-35)18-17-25-38-23-14-13-15-24-38/h19-22,30-32H,4-18,23-27H2,1-3H3,(H,37,39)/t30-,31+,32-,35-/m0/s1
• InChIKey: DOYMOWDTDOKMCS-AIPQGOBWSA-N
• XLogP: 8.71
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.30
LogP ≤ 5	8.71
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-piperidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate?

The IUPAC name of [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(3-piperidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate (CID 10349136) is [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(3-piperidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate.

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

The canonical SMILES for [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(3-piperidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate is CCCCCCCCCCCCOC[C@@]12O[C@@H](CCCN3CCCCC3)[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H]1OC(C)(C)O2.

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

The InChIKey is DOYMOWDTDOKMCS-AIPQGOBWSA-N. The full InChI is InChI=1S/C35H57ClN2O6/c1-4-5-6-7-8-9-10-11-12-16-26-40-27-35-32(43-34(2,3)44-35)31(41-33(39)37-29-21-19-28(36)20-22-29)30(42-35)18-17-25-38-23-14-13-15-24-38/h19-22,30-32H,4-18,23-27H2,1-3H3,(H,37,39)/t30-,31+,32-,35-/m0/s1.

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

[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(3-piperidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate has a molecular weight of 637.30 g/mol, XLogP of 8.71, 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-piperidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 10349136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).