N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-2-[[(1S,5S,8R,12S)-14-hydroperoxy-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]-N-methylethanamine

C35H49F6NO9 — CID 143824688

About N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-2-[[(1S,5S,8R,12S)-14-hydroperoxy-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]-N-methylethanamine

N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-2-[[(1S,5S,8R,12S)-14-hydroperoxy-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]-N-methylethanamine (PubChem CID 143824688) has the molecular formula C35H49F6NO9 and a molecular weight of 741.76 g/mol. Its IUPAC name is N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-2-[[(1S,5S,8R,12S)-14-hydroperoxy-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]-N-methylethanamine.

Molecular Properties

• Compound Name: N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-2-[[(1S,5S,8R,12S)-14-hydroperoxy-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]-N-methylethanamine
• PubChem CID: 143824688
• Molecular Formula: C35H49F6NO9
• Molecular Weight: 741.76 g/mol
• Exact Mass: 741.33
• IUPAC Name: N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-2-[[(1S,5S,8R,12S)-14-hydroperoxy-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]-N-methylethanamine
• SMILES: C[C@@H]1CC[C@H]2C(COCCN(C)CC3=C(C(F)(F)F)O[C@@H]4OC5(C)CCC6[C@H](C)CC[C@@H]3[C@]64OO5)=C(C(F)(F)F)O[C@@H]3O[C@@H](C)CCC1C32OO
• InChI: InChI=1S/C35H49F6NO9/c1-18-7-10-26-22(28(35(39,40)41)46-29-32(26,49-43)23(18)11-8-20(3)45-29)17-44-15-14-42(5)16-21-25-9-6-19(2)24-12-13-31(4)48-30(33(24,25)51-50-31)47-27(21)34(36,37)38/h18-20,23-26,29-30,43H,6-17H2,1-5H3/t18-,19-,20+,23?,24?,25+,26+,29+,30-,31?,32?,33-/m1/s1
• InChIKey: UAEZZICQDDPNMS-IKQXYUQNSA-N
• XLogP: 7.26
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.76
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-2-[[(1S,5S,8R,12S)-14-hydroperoxy-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]-N-methylethanamine?

The IUPAC name of N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-2-[[(1S,5S,8R,12S)-14-hydroperoxy-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]-N-methylethanamine (CID 143824688) is N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-2-[[(1S,5S,8R,12S)-14-hydroperoxy-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]-N-methylethanamine.

What is the SMILES notation for N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-2-[[(1S,5S,8R,12S)-14-hydroperoxy-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]-N-methylethanamine?

The canonical SMILES for N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-2-[[(1S,5S,8R,12S)-14-hydroperoxy-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]-N-methylethanamine is C[C@@H]1CC[C@H]2C(COCCN(C)CC3=C(C(F)(F)F)O[C@@H]4OC5(C)CCC6[C@H](C)CC[C@@H]3[C@]64OO5)=C(C(F)(F)F)O[C@@H]3O[C@@H](C)CCC1C32OO.

What is the InChIKey of N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-2-[[(1S,5S,8R,12S)-14-hydroperoxy-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]-N-methylethanamine?

The InChIKey is UAEZZICQDDPNMS-IKQXYUQNSA-N. The full InChI is InChI=1S/C35H49F6NO9/c1-18-7-10-26-22(28(35(39,40)41)46-29-32(26,49-43)23(18)11-8-20(3)45-29)17-44-15-14-42(5)16-21-25-9-6-19(2)24-12-13-31(4)48-30(33(24,25)51-50-31)47-27(21)34(36,37)38/h18-20,23-26,29-30,43H,6-17H2,1-5H3/t18-,19-,20+,23?,24?,25+,26+,29+,30-,31?,32?,33-/m1/s1.

What are the key properties of N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-2-[[(1S,5S,8R,12S)-14-hydroperoxy-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]-N-methylethanamine?

N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-2-[[(1S,5S,8R,12S)-14-hydroperoxy-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]-N-methylethanamine has a molecular weight of 741.76 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-2-[[(1S,5S,8R,12S)-14-hydroperoxy-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]-N-methylethanamine is sourced from PubChem (CID 143824688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).