[(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate

C13H13FO5 — CID 134934609

IUPAC[(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate
SMILESO=C(O[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](F)[C@@H]1O)c1ccccc1
InChIInChI=1S/C13H13FO5/c14-9-8-6-17-13(18-8)11(10(9)15)19-12(16)7-4-2-1-3-5-7/h1-5,8-11,13,15H,6H2/t8-,9-,10+,11-,13-/m1/s1
InChIKeyZCTRPVMUCJESMG-BZNQNGANSA-N
MW268.24 g/mol
LogP0.67
Rot. Bonds2

About [(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate

[(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate (PubChem CID 134934609) has the molecular formula C13H13FO5 and a molecular weight of 268.24 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate
PubChem CID134934609
Molecular FormulaC13H13FO5
Molecular Weight268.24 g/mol
Exact Mass268.07
IUPAC Name[(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate
SMILESO=C(O[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](F)[C@@H]1O)c1ccccc1
InChIInChI=1S/C13H13FO5/c14-9-8-6-17-13(18-8)11(10(9)15)19-12(16)7-4-2-1-3-5-7/h1-5,8-11,13,15H,6H2/t8-,9-,10+,11-,13-/m1/s1
InChIKeyZCTRPVMUCJESMG-BZNQNGANSA-N
XLogP0.67
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate with MolForge

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Related Compounds

(2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate
CID 569399
[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 101241843
[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate
CID 23327283
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
[(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10808819
[(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate
CID 23254718
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(2R,3R,4S,5S)-2-benzoyloxy-4,5-dihydroxyoxan-3-yl] benzoate
CID 101108085
[(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate
CID 154033717
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
CID 70302229

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate?
The IUPAC name of [(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate (CID 134934609) is [(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate.
What is the SMILES notation for [(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate?
The canonical SMILES for [(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate is O=C(O[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](F)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate?
The InChIKey is ZCTRPVMUCJESMG-BZNQNGANSA-N. The full InChI is InChI=1S/C13H13FO5/c14-9-8-6-17-13(18-8)11(10(9)15)19-12(16)7-4-2-1-3-5-7/h1-5,8-11,13,15H,6H2/t8-,9-,10+,11-,13-/m1/s1.
What are the key properties of [(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate?
[(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate has a molecular weight of 268.24 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate is sourced from PubChem (CID 134934609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).