(3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C44H77NO4 — CID 123619949

About (3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 123619949) has the molecular formula C44H77NO4 and a molecular weight of 684.10 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

• Compound Name: (3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
• PubChem CID: 123619949
• Molecular Formula: C44H77NO4
• Molecular Weight: 684.10 g/mol
• Exact Mass: 683.59
• IUPAC Name: (3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
• SMILES: CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)O[C@@H]2[C@@H](CN(C)C)OC(=O)[C@@H]2O1
• InChI: InChI=1S/C44H77NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48-41-40(39-45(3)4)47-43(46)42(41)49-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40-42H,5-12,17-18,23-39H2,1-4H3/t40-,41-,42-,44?/m1/s1
• InChIKey: OWJYABBKJSGLSI-SDRFYUTESA-N
• XLogP: 12.36
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.10
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?

The IUPAC name of (3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 123619949) is (3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

What is the SMILES notation for (3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?

The canonical SMILES for (3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)O[C@@H]2[C@@H](CN(C)C)OC(=O)[C@@H]2O1.

What is the InChIKey of (3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?

The InChIKey is OWJYABBKJSGLSI-SDRFYUTESA-N. The full InChI is InChI=1S/C44H77NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48-41-40(39-45(3)4)47-43(46)42(41)49-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40-42H,5-12,17-18,23-39H2,1-4H3/t40-,41-,42-,44?/m1/s1.

What are the key properties of (3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?

(3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 684.10 g/mol, XLogP of 12.36, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 123619949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).