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

C44H77NO4 — CID 58069491

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

6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 58069491) has the molecular formula C44H77NO4 and a molecular weight of 684.10 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

• Compound Name: 6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
• PubChem CID: 58069491
• Molecular Formula: C44H77NO4
• Molecular Weight: 684.10 g/mol
• Exact Mass: 683.59
• IUPAC Name: 6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC2C(=O)OC(CN(C)C)C2O1
• 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/b15-13-,16-14-,21-19-,22-20-
• InChIKey: OWJYABBKJSGLSI-KWXKLSQISA-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 6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?

The IUPAC name of 6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 58069491) is 6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

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

The canonical SMILES for 6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC2C(=O)OC(CN(C)C)C2O1.

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

The InChIKey is OWJYABBKJSGLSI-KWXKLSQISA-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/b15-13-,16-14-,21-19-,22-20-.

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

6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-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 6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 58069491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).