(1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one

C13H14O6 — CID 122395977

IUPAC(1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one
SMILESO=C1O[C@H]2C(O)O[C@@H]1[C@H](O)[C@H]2OCc1ccccc1
InChIInChI=1S/C13H14O6/c14-8-9(17-6-7-4-2-1-3-5-7)11-13(16)18-10(8)12(15)19-11/h1-5,8-11,13-14,16H,6H2/t8-,9-,10-,11-,13?/m1/s1
InChIKeyPUXBRLYKUGWRIX-FGDGVPSKSA-N
MW266.25 g/mol
LogP-0.42
Rot. Bonds3

About (1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one

(1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one (PubChem CID 122395977) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is (1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one
PubChem CID122395977
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name(1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one
SMILESO=C1O[C@H]2C(O)O[C@@H]1[C@H](O)[C@H]2OCc1ccccc1
InChIInChI=1S/C13H14O6/c14-8-9(17-6-7-4-2-1-3-5-7)11-13(16)18-10(8)12(15)19-11/h1-5,8-11,13-14,16H,6H2/t8-,9-,10-,11-,13?/m1/s1
InChIKeyPUXBRLYKUGWRIX-FGDGVPSKSA-N
XLogP-0.42
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one with MolForge

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Related Compounds

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(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
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CID 10671261
(3S,4R,5S,6S)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
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CID 91699471
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
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Frequently Asked Questions

What is the IUPAC name of (1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one?
The IUPAC name of (1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one (CID 122395977) is (1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one is O=C1O[C@H]2C(O)O[C@@H]1[C@H](O)[C@H]2OCc1ccccc1.
What is the InChIKey of (1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one?
The InChIKey is PUXBRLYKUGWRIX-FGDGVPSKSA-N. The full InChI is InChI=1S/C13H14O6/c14-8-9(17-6-7-4-2-1-3-5-7)11-13(16)18-10(8)12(15)19-11/h1-5,8-11,13-14,16H,6H2/t8-,9-,10-,11-,13?/m1/s1.
What are the key properties of (1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one?
(1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one has a molecular weight of 266.25 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 122395977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).