methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C28H36F6O6 — CID 59893059

IUPACmethyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2CC1C(C)(C)C2C1C(=O)OC(=O)C1C1(C)C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C28H36F6O6/c1-11-12-6-14(10-26(38,27(29,30)31)28(32,33)34)16(8-12)25(11,4)20-18(22(36)40-23(20)37)19-13-7-15(21(35)39-5)17(9-13)24(19,2)3/h11-20,38H,6-10H2,1-5H3
InChIKeyYIQNMPCCSFZQPK-UHFFFAOYSA-N
MW582.58 g/mol
LogP5.32
Rot. Bonds5

About methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59893059) has the molecular formula C28H36F6O6 and a molecular weight of 582.58 g/mol. Its IUPAC name is methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59893059
Molecular FormulaC28H36F6O6
Molecular Weight582.58 g/mol
Exact Mass582.24
IUPAC Namemethyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2CC1C(C)(C)C2C1C(=O)OC(=O)C1C1(C)C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C28H36F6O6/c1-11-12-6-14(10-26(38,27(29,30)31)28(32,33)34)16(8-12)25(11,4)20-18(22(36)40-23(20)37)19-13-7-15(21(35)39-5)17(9-13)24(19,2)3/h11-20,38H,6-10H2,1-5H3
InChIKeyYIQNMPCCSFZQPK-UHFFFAOYSA-N
XLogP5.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.58
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 59893059) is methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1CC2CC1C(C)(C)C2C1C(=O)OC(=O)C1C1(C)C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.
What is the InChIKey of methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YIQNMPCCSFZQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F6O6/c1-11-12-6-14(10-26(38,27(29,30)31)28(32,33)34)16(8-12)25(11,4)20-18(22(36)40-23(20)37)19-13-7-15(21(35)39-5)17(9-13)24(19,2)3/h11-20,38H,6-10H2,1-5H3.
What are the key properties of methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 582.58 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59893059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).