3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione

C36H49Cl3F6O7 — CID 23405542

IUPAC3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione
SMILESCOCCOCOC12C3CCC(C3)C1(C(C)CCC1C(=O)OC(=O)C1C1C(C)C3CC1C(C)(C(Cl)(Cl)Cl)OC3(C)C)CCC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C36H49Cl3F6O7/c1-18(7-10-22-26(28(47)51-27(22)46)25-19(2)23-16-24(25)30(5,34(37,38)39)52-29(23,3)4)31-11-12-32(35(40,41)42,36(43,44)45)33(31,21-9-8-20(31)15-21)50-17-49-14-13-48-6/h18-26H,7-17H2,1-6H3
InChIKeyOGCVZZDMWBIXEU-UHFFFAOYSA-N
MW814.13 g/mol
LogP9.24
Rot. Bonds11

About 3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione

3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione (PubChem CID 23405542) has the molecular formula C36H49Cl3F6O7 and a molecular weight of 814.13 g/mol. Its IUPAC name is 3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione
PubChem CID23405542
Molecular FormulaC36H49Cl3F6O7
Molecular Weight814.13 g/mol
Exact Mass812.24
IUPAC Name3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione
SMILESCOCCOCOC12C3CCC(C3)C1(C(C)CCC1C(=O)OC(=O)C1C1C(C)C3CC1C(C)(C(Cl)(Cl)Cl)OC3(C)C)CCC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C36H49Cl3F6O7/c1-18(7-10-22-26(28(47)51-27(22)46)25-19(2)23-16-24(25)30(5,34(37,38)39)52-29(23,3)4)31-11-12-32(35(40,41)42,36(43,44)45)33(31,21-9-8-20(31)15-21)50-17-49-14-13-48-6/h18-26H,7-17H2,1-6H3
InChIKeyOGCVZZDMWBIXEU-UHFFFAOYSA-N
XLogP9.24
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.13
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione?
The IUPAC name of 3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione (CID 23405542) is 3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione.
What is the SMILES notation for 3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione?
The canonical SMILES for 3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione is COCCOCOC12C3CCC(C3)C1(C(C)CCC1C(=O)OC(=O)C1C1C(C)C3CC1C(C)(C(Cl)(Cl)Cl)OC3(C)C)CCC2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione?
The InChIKey is OGCVZZDMWBIXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49Cl3F6O7/c1-18(7-10-22-26(28(47)51-27(22)46)25-19(2)23-16-24(25)30(5,34(37,38)39)52-29(23,3)4)31-11-12-32(35(40,41)42,36(43,44)45)33(31,21-9-8-20(31)15-21)50-17-49-14-13-48-6/h18-26H,7-17H2,1-6H3.
What are the key properties of 3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione?
3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione has a molecular weight of 814.13 g/mol, XLogP of 9.24, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione is sourced from PubChem (CID 23405542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).