(1S)-1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N,N-dimethylethanamine

C46H83NO2 — CID 134314293

About (1S)-1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N,N-dimethylethanamine

(1S)-1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N,N-dimethylethanamine (PubChem CID 134314293) has the molecular formula C46H83NO2 and a molecular weight of 682.17 g/mol. Its IUPAC name is (1S)-1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: (1S)-1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N,N-dimethylethanamine
• PubChem CID: 134314293
• Molecular Formula: C46H83NO2
• Molecular Weight: 682.17 g/mol
• Exact Mass: 681.64
• IUPAC Name: (1S)-1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N,N-dimethylethanamine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@@H]2C([C@H](C)N(C)C)CC[C@H]2O1
• InChI: InChI=1S/C46H83NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-46(48-44-39-38-43(45(44)49-46)42(3)47(4)5)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42-45H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-,43?,44+,45+/m0/s1
• InChIKey: DSOYHTNBOKTCRD-WQCTVNCUSA-N
• XLogP: 14.23
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.17
LogP ≤ 5	14.23
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 (1S)-1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N,N-dimethylethanamine?

The IUPAC name of (1S)-1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N,N-dimethylethanamine (CID 134314293) is (1S)-1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N,N-dimethylethanamine.

What is the SMILES notation for (1S)-1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N,N-dimethylethanamine?

The canonical SMILES for (1S)-1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N,N-dimethylethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@@H]2C([C@H](C)N(C)C)CC[C@H]2O1.

What is the InChIKey of (1S)-1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N,N-dimethylethanamine?

The InChIKey is DSOYHTNBOKTCRD-WQCTVNCUSA-N. The full InChI is InChI=1S/C46H83NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-46(48-44-39-38-43(45(44)49-46)42(3)47(4)5)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42-45H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-,43?,44+,45+/m0/s1.

What are the key properties of (1S)-1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N,N-dimethylethanamine?

(1S)-1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N,N-dimethylethanamine has a molecular weight of 682.17 g/mol, XLogP of 14.23, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 134314293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).