(3aS,6aS)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane]

C47H83NO2 — CID 58069640

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

(3aS,6aS)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane] (PubChem CID 58069640) has the molecular formula C47H83NO2 and a molecular weight of 694.19 g/mol. Its IUPAC name is (3aS,6aS)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane].

Molecular Properties

• Compound Name: (3aS,6aS)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane]
• PubChem CID: 58069640
• Molecular Formula: C47H83NO2
• Molecular Weight: 694.19 g/mol
• Exact Mass: 693.64
• IUPAC Name: (3aS,6aS)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane]
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CCC2(CC1)O[C@H]1CN(C)C[C@@H]1O2
• InChI: InChI=1S/C47H83NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46(38-40-47(41-39-46)49-44-42-48(3)43-45(44)50-47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,44-45H,4-11,16-17,22-43H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t44-,45-/m0/s1
• InChIKey: SLBTVVUAFVXCEI-FVYQRGQGSA-N
• XLogP: 14.38
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 30
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.19
LogP ≤ 5	14.38
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-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane]?

The IUPAC name of (3aS,6aS)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane] (CID 58069640) is (3aS,6aS)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane].

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

The canonical SMILES for (3aS,6aS)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane] is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CCC2(CC1)O[C@H]1CN(C)C[C@@H]1O2.

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

The InChIKey is SLBTVVUAFVXCEI-FVYQRGQGSA-N. The full InChI is InChI=1S/C47H83NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46(38-40-47(41-39-46)49-44-42-48(3)43-45(44)50-47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,44-45H,4-11,16-17,22-43H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t44-,45-/m0/s1.

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

(3aS,6aS)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane] has a molecular weight of 694.19 g/mol, XLogP of 14.38, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane] is sourced from PubChem (CID 58069640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).