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

C18H29F3O11 — CID 157306686

IUPACmethyl (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane
SMILESCOC(=O)C1CC2O[C@@H]1[C@H]1OC(C)(OC)OC21.COC(C)(OC)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16O6.C5H12O3.C2HF3O2/c1-11(14-3)16-8-6-4-5(10(12)13-2)7(15-6)9(8)17-11;1-5(6-2,7-3)8-4;3-2(4,5)1(6)7/h5-9H,4H2,1-3H3;1-4H3;(H,6,7)/t5?,6?,7-,8?,9+,11?;;/m0../s1
InChIKeySEFKPFLCJKDCKZ-SBGRVVDASA-N
MW478.41 g/mol
LogP1.28
Rot. Bonds5

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

methyl (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane (PubChem CID 157306686) has the molecular formula C18H29F3O11 and a molecular weight of 478.41 g/mol. Its IUPAC name is methyl (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane.

Molecular Properties

Compound Namemethyl (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane
PubChem CID157306686
Molecular FormulaC18H29F3O11
Molecular Weight478.41 g/mol
Exact Mass478.17
IUPAC Namemethyl (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane
SMILESCOC(=O)C1CC2O[C@@H]1[C@H]1OC(C)(OC)OC21.COC(C)(OC)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16O6.C5H12O3.C2HF3O2/c1-11(14-3)16-8-6-4-5(10(12)13-2)7(15-6)9(8)17-11;1-5(6-2,7-3)8-4;3-2(4,5)1(6)7/h5-9H,4H2,1-3H3;1-4H3;(H,6,7)/t5?,6?,7-,8?,9+,11?;;/m0../s1
InChIKeySEFKPFLCJKDCKZ-SBGRVVDASA-N
XLogP1.28
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane?
The IUPAC name of methyl (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane (CID 157306686) is methyl (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane.
What is the SMILES notation for methyl (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane?
The canonical SMILES for methyl (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane is COC(=O)C1CC2O[C@@H]1[C@H]1OC(C)(OC)OC21.COC(C)(OC)OC.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane?
The InChIKey is SEFKPFLCJKDCKZ-SBGRVVDASA-N. The full InChI is InChI=1S/C11H16O6.C5H12O3.C2HF3O2/c1-11(14-3)16-8-6-4-5(10(12)13-2)7(15-6)9(8)17-11;1-5(6-2,7-3)8-4;3-2(4,5)1(6)7/h5-9H,4H2,1-3H3;1-4H3;(H,6,7)/t5?,6?,7-,8?,9+,11?;;/m0../s1.
What are the key properties of methyl (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane?
methyl (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane has a molecular weight of 478.41 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S)-4-methoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane is sourced from PubChem (CID 157306686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).