5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one

C14H16O8 — CID 56681180

IUPAC5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one
SMILESO=C1Cc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2O1
InChIInChI=1S/C14H16O8/c15-5-9-11(17)12(18)13(19)14(22-9)20-7-1-2-8-6(3-7)4-10(16)21-8/h1-3,9,11-15,17-19H,4-5H2
InChIKeyLLQCVAMTJUZCCK-UHFFFAOYSA-N
MW312.27 g/mol
LogP-1.67
Rot. Bonds3

About 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one

5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one (PubChem CID 56681180) has the molecular formula C14H16O8 and a molecular weight of 312.27 g/mol. Its IUPAC name is 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one
PubChem CID56681180
Molecular FormulaC14H16O8
Molecular Weight312.27 g/mol
Exact Mass312.08
IUPAC Name5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one
SMILESO=C1Cc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2O1
InChIInChI=1S/C14H16O8/c15-5-9-11(17)12(18)13(19)14(22-9)20-7-1-2-8-6(3-7)4-10(16)21-8/h1-3,9,11-15,17-19H,4-5H2
InChIKeyLLQCVAMTJUZCCK-UHFFFAOYSA-N
XLogP-1.67
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,5R)-2-(4H-chromen-6-yloxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54446697
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 2844791
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
(2R,3R,4R,5R,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 1379856
(2S,3R,4R,5S,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7071601
3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 56846066
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041
4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 14961341
fluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate
CID 175036705

Frequently Asked Questions

What is the IUPAC name of 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one?
The IUPAC name of 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one (CID 56681180) is 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one.
What is the SMILES notation for 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one?
The canonical SMILES for 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one is O=C1Cc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2O1.
What is the InChIKey of 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one?
The InChIKey is LLQCVAMTJUZCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O8/c15-5-9-11(17)12(18)13(19)14(22-9)20-7-1-2-8-6(3-7)4-10(16)21-8/h1-3,9,11-15,17-19H,4-5H2.
What are the key properties of 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one?
5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one has a molecular weight of 312.27 g/mol, XLogP of -1.67, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one is sourced from PubChem (CID 56681180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).