N,N-diethylethanamine;(6R,7S)-4-ethoxy-9-(2-methoxyethoxycarbonyl)-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid

C31H56F3NO14 — CID 159909488

IUPACN,N-diethylethanamine;(6R,7S)-4-ethoxy-9-(2-methoxyethoxycarbonyl)-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CC.CCOC(C)(OCC)OCC.CCOC1(C)OC2C3O[C@@H](C(C(=O)O)C3C(=O)OCCOC)[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22O9.C8H18O3.C6H15N.C2HF3O2/c1-4-21-15(2)23-11-9-7(13(16)17)8(10(22-9)12(11)24-15)14(18)20-6-5-19-3;1-5-9-8(4,10-6-2)11-7-3;1-4-7(5-2)6-3;3-2(4,5)1(6)7/h7-12H,4-6H2,1-3H3,(H,16,17);5-7H2,1-4H3;4-6H2,1-3H3;(H,6,7)/t7?,8?,9-,10?,11+,12?,15?;;;/m0.../s1
InChIKeyFPTUCWQZCSWPFL-IKOFIYGOSA-N
MW723.78 g/mol
LogP3.52
Rot. Bonds16

About N,N-diethylethanamine;(6R,7S)-4-ethoxy-9-(2-methoxyethoxycarbonyl)-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid

N,N-diethylethanamine;(6R,7S)-4-ethoxy-9-(2-methoxyethoxycarbonyl)-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid (PubChem CID 159909488) has the molecular formula C31H56F3NO14 and a molecular weight of 723.78 g/mol. Its IUPAC name is N,N-diethylethanamine;(6R,7S)-4-ethoxy-9-(2-methoxyethoxycarbonyl)-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;(6R,7S)-4-ethoxy-9-(2-methoxyethoxycarbonyl)-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid
PubChem CID159909488
Molecular FormulaC31H56F3NO14
Molecular Weight723.78 g/mol
Exact Mass723.37
IUPAC NameN,N-diethylethanamine;(6R,7S)-4-ethoxy-9-(2-methoxyethoxycarbonyl)-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CC.CCOC(C)(OCC)OCC.CCOC1(C)OC2C3O[C@@H](C(C(=O)O)C3C(=O)OCCOC)[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22O9.C8H18O3.C6H15N.C2HF3O2/c1-4-21-15(2)23-11-9-7(13(16)17)8(10(22-9)12(11)24-15)14(18)20-6-5-19-3;1-5-9-8(4,10-6-2)11-7-3;1-4-7(5-2)6-3;3-2(4,5)1(6)7/h7-12H,4-6H2,1-3H3,(H,16,17);5-7H2,1-4H3;4-6H2,1-3H3;(H,6,7)/t7?,8?,9-,10?,11+,12?,15?;;;/m0.../s1
InChIKeyFPTUCWQZCSWPFL-IKOFIYGOSA-N
XLogP3.52
TPSA177.98 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.78
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;(6R,7S)-4-ethoxy-9-(2-methoxyethoxycarbonyl)-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-diethylethanamine;(6R,7S)-4-ethoxy-9-(2-methoxyethoxycarbonyl)-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid (CID 159909488) is N,N-diethylethanamine;(6R,7S)-4-ethoxy-9-(2-methoxyethoxycarbonyl)-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-diethylethanamine;(6R,7S)-4-ethoxy-9-(2-methoxyethoxycarbonyl)-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-diethylethanamine;(6R,7S)-4-ethoxy-9-(2-methoxyethoxycarbonyl)-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid is CCN(CC)CC.CCOC(C)(OCC)OCC.CCOC1(C)OC2C3O[C@@H](C(C(=O)O)C3C(=O)OCCOC)[C@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-diethylethanamine;(6R,7S)-4-ethoxy-9-(2-methoxyethoxycarbonyl)-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid?
The InChIKey is FPTUCWQZCSWPFL-IKOFIYGOSA-N. The full InChI is InChI=1S/C15H22O9.C8H18O3.C6H15N.C2HF3O2/c1-4-21-15(2)23-11-9-7(13(16)17)8(10(22-9)12(11)24-15)14(18)20-6-5-19-3;1-5-9-8(4,10-6-2)11-7-3;1-4-7(5-2)6-3;3-2(4,5)1(6)7/h7-12H,4-6H2,1-3H3,(H,16,17);5-7H2,1-4H3;4-6H2,1-3H3;(H,6,7)/t7?,8?,9-,10?,11+,12?,15?;;;/m0.../s1.
What are the key properties of N,N-diethylethanamine;(6R,7S)-4-ethoxy-9-(2-methoxyethoxycarbonyl)-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid?
N,N-diethylethanamine;(6R,7S)-4-ethoxy-9-(2-methoxyethoxycarbonyl)-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid has a molecular weight of 723.78 g/mol, XLogP of 3.52, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;(6R,7S)-4-ethoxy-9-(2-methoxyethoxycarbonyl)-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159909488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).