4-O-methyl 1-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanedioate

C19H26F6O5 — CID 164965738

IUPAC4-O-methyl 1-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanedioate
SMILESCOC(=O)CC(C)(C)C(=O)OC1CC2CC(C1)C(CC(O)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C19H26F6O5/c1-16(2,9-14(26)29-3)15(27)30-13-6-10-4-11(7-13)12(5-10)8-17(28,18(20,21)22)19(23,24)25/h10-13,28H,4-9H2,1-3H3
InChIKeyCLMHEJGQFHSZPV-UHFFFAOYSA-N
MW448.40 g/mol
LogP4.17
Rot. Bonds6

About 4-O-methyl 1-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanedioate

4-O-methyl 1-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanedioate (PubChem CID 164965738) has the molecular formula C19H26F6O5 and a molecular weight of 448.40 g/mol. Its IUPAC name is 4-O-methyl 1-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanedioate.

Molecular Properties

Compound Name4-O-methyl 1-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanedioate
PubChem CID164965738
Molecular FormulaC19H26F6O5
Molecular Weight448.40 g/mol
Exact Mass448.17
IUPAC Name4-O-methyl 1-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanedioate
SMILESCOC(=O)CC(C)(C)C(=O)OC1CC2CC(C1)C(CC(O)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C19H26F6O5/c1-16(2,9-14(26)29-3)15(27)30-13-6-10-4-11(7-13)12(5-10)8-17(28,18(20,21)22)19(23,24)25/h10-13,28H,4-9H2,1-3H3
InChIKeyCLMHEJGQFHSZPV-UHFFFAOYSA-N
XLogP4.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanedioate?
The IUPAC name of 4-O-methyl 1-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanedioate (CID 164965738) is 4-O-methyl 1-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanedioate.
What is the SMILES notation for 4-O-methyl 1-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanedioate?
The canonical SMILES for 4-O-methyl 1-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanedioate is COC(=O)CC(C)(C)C(=O)OC1CC2CC(C1)C(CC(O)(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of 4-O-methyl 1-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanedioate?
The InChIKey is CLMHEJGQFHSZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F6O5/c1-16(2,9-14(26)29-3)15(27)30-13-6-10-4-11(7-13)12(5-10)8-17(28,18(20,21)22)19(23,24)25/h10-13,28H,4-9H2,1-3H3.
What are the key properties of 4-O-methyl 1-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanedioate?
4-O-methyl 1-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanedioate has a molecular weight of 448.40 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanedioate is sourced from PubChem (CID 164965738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).