(6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane

C18H27F3O13 — CID 158079219

IUPAC(6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane
SMILESCOC(C)(OC)OC.COC1(C)OC2C3O[C@@H](C(C(=O)O)C3C(=O)O)[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14O8.C5H12O3.C2HF3O2/c1-11(16-2)18-7-5-3(9(12)13)4(10(14)15)6(17-5)8(7)19-11;1-5(6-2,7-3)8-4;3-2(4,5)1(6)7/h3-8H,1-2H3,(H,12,13)(H,14,15);1-4H3;(H,6,7)/t3?,4?,5-,6?,7+,8?,11?;;/m0../s1
InChIKeyPDKJOTWVPOGKTG-LOVHIXOBSA-N
MW508.40 g/mol
LogP0.51
Rot. Bonds6

About (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane

(6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane (PubChem CID 158079219) has the molecular formula C18H27F3O13 and a molecular weight of 508.40 g/mol. Its IUPAC name is (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane.

Molecular Properties

Compound Name(6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane
PubChem CID158079219
Molecular FormulaC18H27F3O13
Molecular Weight508.40 g/mol
Exact Mass508.14
IUPAC Name(6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane
SMILESCOC(C)(OC)OC.COC1(C)OC2C3O[C@@H](C(C(=O)O)C3C(=O)O)[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14O8.C5H12O3.C2HF3O2/c1-11(16-2)18-7-5-3(9(12)13)4(10(14)15)6(17-5)8(7)19-11;1-5(6-2,7-3)8-4;3-2(4,5)1(6)7/h3-8H,1-2H3,(H,12,13)(H,14,15);1-4H3;(H,6,7)/t3?,4?,5-,6?,7+,8?,11?;;/m0../s1
InChIKeyPDKJOTWVPOGKTG-LOVHIXOBSA-N
XLogP0.51
TPSA176.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane?
The IUPAC name of (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane (CID 158079219) is (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane.
What is the SMILES notation for (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane?
The canonical SMILES for (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane is COC(C)(OC)OC.COC1(C)OC2C3O[C@@H](C(C(=O)O)C3C(=O)O)[C@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane?
The InChIKey is PDKJOTWVPOGKTG-LOVHIXOBSA-N. The full InChI is InChI=1S/C11H14O8.C5H12O3.C2HF3O2/c1-11(16-2)18-7-5-3(9(12)13)4(10(14)15)6(17-5)8(7)19-11;1-5(6-2,7-3)8-4;3-2(4,5)1(6)7/h3-8H,1-2H3,(H,12,13)(H,14,15);1-4H3;(H,6,7)/t3?,4?,5-,6?,7+,8?,11?;;/m0../s1.
What are the key properties of (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane?
(6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane has a molecular weight of 508.40 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane is sourced from PubChem (CID 158079219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).