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

C31H49ClN2O6 — CID 10076951

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

[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate (PubChem CID 10076951) has the molecular formula C31H49ClN2O6 and a molecular weight of 581.19 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-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-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
• PubChem CID: 10076951
• Molecular Formula: C31H49ClN2O6
• Molecular Weight: 581.19 g/mol
• Exact Mass: 580.33
• IUPAC Name: [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
• SMILES: CCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCC3)[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H]1OC(C)(C)O2
• InChI: InChI=1S/C31H49ClN2O6/c1-4-5-6-7-8-9-10-14-21-36-23-31-28(39-30(2,3)40-31)27(26(38-31)22-34-19-12-11-13-20-34)37-29(35)33-25-17-15-24(32)16-18-25/h15-18,26-28H,4-14,19-23H2,1-3H3,(H,33,35)/t26-,27+,28-,31-/m0/s1
• InChIKey: HAQPFIJCAWYXJU-NFAPWKBDSA-N
• XLogP: 7.15
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.19
LogP ≤ 5	7.15
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-(piperidin-1-ylmethyl)-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-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate (CID 10076951) is [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-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-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-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-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate is CCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCC3)[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H]1OC(C)(C)O2.

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

The InChIKey is HAQPFIJCAWYXJU-NFAPWKBDSA-N. The full InChI is InChI=1S/C31H49ClN2O6/c1-4-5-6-7-8-9-10-14-21-36-23-31-28(39-30(2,3)40-31)27(26(38-31)22-34-19-12-11-13-20-34)37-29(35)33-25-17-15-24(32)16-18-25/h15-18,26-28H,4-14,19-23H2,1-3H3,(H,33,35)/t26-,27+,28-,31-/m0/s1.

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

[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate has a molecular weight of 581.19 g/mol, XLogP of 7.15, 15 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-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 10076951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).