(3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate

C12H14O8 — CID 90708150

IUPAC(3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate
SMILESO=C(O)OC1(Oc2ccccc2)OCC(O)C(O)C1O
InChIInChI=1S/C12H14O8/c13-8-6-18-12(20-11(16)17,10(15)9(8)14)19-7-4-2-1-3-5-7/h1-5,8-10,13-15H,6H2,(H,16,17)
InChIKeyMYWQWWMNCUGPJU-UHFFFAOYSA-N
MW286.24 g/mol
LogP-0.47
Rot. Bonds3

About (3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate

(3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate (PubChem CID 90708150) has the molecular formula C12H14O8 and a molecular weight of 286.24 g/mol. Its IUPAC name is (3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate
PubChem CID90708150
Molecular FormulaC12H14O8
Molecular Weight286.24 g/mol
Exact Mass286.07
IUPAC Name(3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate
SMILESO=C(O)OC1(Oc2ccccc2)OCC(O)C(O)C1O
InChIInChI=1S/C12H14O8/c13-8-6-18-12(20-11(16)17,10(15)9(8)14)19-7-4-2-1-3-5-7/h1-5,8-10,13-15H,6H2,(H,16,17)
InChIKeyMYWQWWMNCUGPJU-UHFFFAOYSA-N
XLogP-0.47
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate 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

(3S,4R,5S)-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid
CID 10313506
(2R)-2-phenoxyoxolane-3,4-diol
CID 18658260
(3-phenylphenyl)-[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methanone
CID 141123586
[(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 141046770
[(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate
CID 67675297
[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
CID 70302229
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
2-methyl-2-phenoxyoxirane
CID 19360932
[(2R,3R,4S,5S)-2-benzoyloxy-4,5-dihydroxyoxan-3-yl] benzoate
CID 101108085
1-phenyl-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea
CID 57053391
(2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
CID 102229196
(2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
CID 71316982

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate?
The IUPAC name of (3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate (CID 90708150) is (3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate.
What is the SMILES notation for (3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate?
The canonical SMILES for (3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate is O=C(O)OC1(Oc2ccccc2)OCC(O)C(O)C1O.
What is the InChIKey of (3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate?
The InChIKey is MYWQWWMNCUGPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O8/c13-8-6-18-12(20-11(16)17,10(15)9(8)14)19-7-4-2-1-3-5-7/h1-5,8-10,13-15H,6H2,(H,16,17).
What are the key properties of (3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate?
(3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate has a molecular weight of 286.24 g/mol, XLogP of -0.47, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate is sourced from PubChem (CID 90708150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).