(2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate

C13H14O6 — CID 569399

IUPAC(2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate
SMILESO=C(OC1C2OCC(O2)C(O)C1O)c1ccccc1
InChIInChI=1S/C13H14O6/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
InChIKeyIQDNMBBGEADARR-UHFFFAOYSA-N
MW266.25 g/mol
LogP-0.31
Rot. Bonds2

About (2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate

(2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate (PubChem CID 569399) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is (2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate.

Molecular Properties

Compound Name(2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate
PubChem CID569399
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name(2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate
SMILESO=C(OC1C2OCC(O2)C(O)C1O)c1ccccc1
InChIInChI=1S/C13H14O6/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
InChIKeyIQDNMBBGEADARR-UHFFFAOYSA-N
XLogP-0.31
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate
CID 134934609
[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 101241843
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
[(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,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(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
[(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10808819
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
[(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate
CID 23254718
[(2R,3R,4S,5S)-2-benzoyloxy-4,5-dihydroxyoxan-3-yl] benzoate
CID 101108085
[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate?
The IUPAC name of (2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate (CID 569399) is (2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate.
What is the SMILES notation for (2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate?
The canonical SMILES for (2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate is O=C(OC1C2OCC(O2)C(O)C1O)c1ccccc1.
What is the InChIKey of (2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate?
The InChIKey is IQDNMBBGEADARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/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.
What are the key properties of (2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate?
(2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate has a molecular weight of 266.25 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate is sourced from PubChem (CID 569399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).