(3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

C43H77NO2 — CID 123980382

About (3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

(3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 123980382) has the molecular formula C43H77NO2 and a molecular weight of 640.09 g/mol. Its IUPAC name is (3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

• Compound Name: (3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
• PubChem CID: 123980382
• Molecular Formula: C43H77NO2
• Molecular Weight: 640.09 g/mol
• Exact Mass: 639.60
• IUPAC Name: (3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
• SMILES: CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)O[C@H]2CN(CC)C[C@@H]2O1
• InChI: InChI=1S/C43H77NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(45-41-39-44(6-3)40-42(41)46-43)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,41-42H,4-12,17-18,23-40H2,1-3H3/t41-,42-/m0/s1
• InChIKey: WADAAKRSKMEKNO-COCZKOEFSA-N
• XLogP: 13.21
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.09
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?

The IUPAC name of (3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 123980382) is (3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

What is the SMILES notation for (3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?

The canonical SMILES for (3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)O[C@H]2CN(CC)C[C@@H]2O1.

What is the InChIKey of (3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?

The InChIKey is WADAAKRSKMEKNO-COCZKOEFSA-N. The full InChI is InChI=1S/C43H77NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(45-41-39-44(6-3)40-42(41)46-43)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,41-42H,4-12,17-18,23-40H2,1-3H3/t41-,42-/m0/s1.

What are the key properties of (3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?

(3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 640.09 g/mol, XLogP of 13.21, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 123980382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).