(1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one

C13H19FO6 — CID 10827342

IUPAC(1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
SMILESCC1(C)O[C@H]2OC(=O)[C@@H]3OC(C)(C)O[C@]3(CF)C[C@H]2O1
InChIInChI=1S/C13H19FO6/c1-11(2)17-7-5-13(6-14)8(18-12(3,4)20-13)9(15)16-10(7)19-11/h7-8,10H,5-6H2,1-4H3/t7-,8+,10-,13+/m1/s1
InChIKeyRKOLRNXZHSWWJL-HUZBHQLSSA-N
MW290.29 g/mol
LogP1.27
Rot. Bonds1

About (1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one

(1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one (PubChem CID 10827342) has the molecular formula C13H19FO6 and a molecular weight of 290.29 g/mol. Its IUPAC name is (1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one.

Molecular Properties

Compound Name(1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
PubChem CID10827342
Molecular FormulaC13H19FO6
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name(1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
SMILESCC1(C)O[C@H]2OC(=O)[C@@H]3OC(C)(C)O[C@]3(CF)C[C@H]2O1
InChIInChI=1S/C13H19FO6/c1-11(2)17-7-5-13(6-14)8(18-12(3,4)20-13)9(15)16-10(7)19-11/h7-8,10H,5-6H2,1-4H3/t7-,8+,10-,13+/m1/s1
InChIKeyRKOLRNXZHSWWJL-HUZBHQLSSA-N
XLogP1.27
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one with MolForge

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

Launch Full Analysis

Related Compounds

[(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate
CID 134969626
(1R,3R,7S,10R)-3-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10661151
9-Methoxy-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 53785247
(10R)-9-methoxy-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 141843909
methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate
CID 10497610
(1R,3R,7S,10R)-1-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10568412
(1R,3S,7S,10R)-3-(2-hydroxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10591491
(1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10640161
methyl (1R,3R,7S,10R)-12,12-diethyl-5,5-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate
CID 10641162
(1R,3R,7S,10R)-12,12-diethyl-1-(2-hydroxypropan-2-yl)-5,5-dimethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10641177
methyl (1R,3R,7S,10R)-12,12-diethyl-5,5-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate
CID 10665118
methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate
CID 10665119

Frequently Asked Questions

What is the IUPAC name of (1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one?
The IUPAC name of (1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one (CID 10827342) is (1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one.
What is the SMILES notation for (1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one?
The canonical SMILES for (1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one is CC1(C)O[C@H]2OC(=O)[C@@H]3OC(C)(C)O[C@]3(CF)C[C@H]2O1.
What is the InChIKey of (1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one?
The InChIKey is RKOLRNXZHSWWJL-HUZBHQLSSA-N. The full InChI is InChI=1S/C13H19FO6/c1-11(2)17-7-5-13(6-14)8(18-12(3,4)20-13)9(15)16-10(7)19-11/h7-8,10H,5-6H2,1-4H3/t7-,8+,10-,13+/m1/s1.
What are the key properties of (1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one?
(1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one has a molecular weight of 290.29 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one is sourced from PubChem (CID 10827342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).