5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde

C12H16O8 — CID 18419660

IUPAC5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(COC2OC(CO)C(O)C(O)C2O)o1
InChIInChI=1S/C12H16O8/c13-3-6-1-2-7(19-6)5-18-12-11(17)10(16)9(15)8(4-14)20-12/h1-3,8-12,14-17H,4-5H2
InChIKeyNXMDETQZWAXQAU-UHFFFAOYSA-N
MW288.25 g/mol
LogP-1.59
Rot. Bonds5

About 5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde

5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde (PubChem CID 18419660) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is 5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde
PubChem CID18419660
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Name5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(COC2OC(CO)C(O)C(O)C2O)o1
InChIInChI=1S/C12H16O8/c13-3-6-1-2-7(19-6)5-18-12-11(17)10(16)9(15)8(4-14)20-12/h1-3,8-12,14-17H,4-5H2
InChIKeyNXMDETQZWAXQAU-UHFFFAOYSA-N
XLogP-1.59
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde
CID 11594441
5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid
CID 18652371
[5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-yl] hydrogen carbonate
CID 67845146
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetaldehyde
CID 102054484
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] formate
CID 174303311
1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 140976420
3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde
CID 18762508
(2S,3R,4S,5S,6R)-2-(hydroxymethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174826658

Frequently Asked Questions

What is the IUPAC name of 5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde?
The IUPAC name of 5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde (CID 18419660) is 5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde is O=Cc1ccc(COC2OC(CO)C(O)C(O)C2O)o1.
What is the InChIKey of 5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde?
The InChIKey is NXMDETQZWAXQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O8/c13-3-6-1-2-7(19-6)5-18-12-11(17)10(16)9(15)8(4-14)20-12/h1-3,8-12,14-17H,4-5H2.
What are the key properties of 5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde?
5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde has a molecular weight of 288.25 g/mol, XLogP of -1.59, 5 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]oxymethyl]furan-2-carbaldehyde is sourced from PubChem (CID 18419660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).