(1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one

C13H19FO5 — CID 10683707

IUPAC(1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
SMILESCC1(C)O[C@@H]2C[C@@]3(CF)OC(C)(C)O[C@H]3C(=O)[C@@H]2O1
InChIInChI=1S/C13H19FO5/c1-11(2)16-7-5-13(6-14)10(8(15)9(7)17-11)18-12(3,4)19-13/h7,9-10H,5-6H2,1-4H3/t7-,9-,10+,13+/m1/s1
InChIKeyGLXJFNKIBFRBAY-PZWLIILKSA-N
MW274.29 g/mol
LogP1.34
Rot. Bonds1

About (1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one

(1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one (PubChem CID 10683707) has the molecular formula C13H19FO5 and a molecular weight of 274.29 g/mol. Its IUPAC name is (1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one.

Molecular Properties

Compound Name(1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
PubChem CID10683707
Molecular FormulaC13H19FO5
Molecular Weight274.29 g/mol
Exact Mass274.12
IUPAC Name(1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
SMILESCC1(C)O[C@@H]2C[C@@]3(CF)OC(C)(C)O[C@H]3C(=O)[C@@H]2O1
InChIInChI=1S/C13H19FO5/c1-11(2)16-7-5-13(6-14)10(8(15)9(7)17-11)18-12(3,4)19-13/h7,9-10H,5-6H2,1-4H3/t7-,9-,10+,13+/m1/s1
InChIKeyGLXJFNKIBFRBAY-PZWLIILKSA-N
XLogP1.34
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one?
The IUPAC name of (1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one (CID 10683707) is (1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one.
What is the SMILES notation for (1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one?
The canonical SMILES for (1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one is CC1(C)O[C@@H]2C[C@@]3(CF)OC(C)(C)O[C@H]3C(=O)[C@@H]2O1.
What is the InChIKey of (1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one?
The InChIKey is GLXJFNKIBFRBAY-PZWLIILKSA-N. The full InChI is InChI=1S/C13H19FO5/c1-11(2)16-7-5-13(6-14)10(8(15)9(7)17-11)18-12(3,4)19-13/h7,9-10H,5-6H2,1-4H3/t7-,9-,10+,13+/m1/s1.
What are the key properties of (1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one?
(1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one has a molecular weight of 274.29 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one is sourced from PubChem (CID 10683707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).