3-(1,2,3-trihydroxypropyl)furan-2-carbaldehyde

C8H10O5 — CID 170817306

IUPAC3-(1,2,3-trihydroxypropyl)furan-2-carbaldehyde
SMILESO=Cc1occc1C(O)C(O)CO
InChIInChI=1S/C8H10O5/c9-3-6(11)8(12)5-1-2-13-7(5)4-10/h1-2,4,6,8-9,11-12H,3H2
InChIKeyZQIBLGGQLNEHTQ-UHFFFAOYSA-N
MW186.16 g/mol
LogP-0.52
Rot. Bonds4

About 3-(1,2,3-trihydroxypropyl)furan-2-carbaldehyde

3-(1,2,3-trihydroxypropyl)furan-2-carbaldehyde (PubChem CID 170817306) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 3-(1,2,3-trihydroxypropyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name3-(1,2,3-trihydroxypropyl)furan-2-carbaldehyde
PubChem CID170817306
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name3-(1,2,3-trihydroxypropyl)furan-2-carbaldehyde
SMILESO=Cc1occc1C(O)C(O)CO
InChIInChI=1S/C8H10O5/c9-3-6(11)8(12)5-1-2-13-7(5)4-10/h1-2,4,6,8-9,11-12H,3H2
InChIKeyZQIBLGGQLNEHTQ-UHFFFAOYSA-N
XLogP-0.52
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3-trihydroxypropyl)furan-2-carbaldehyde?
The IUPAC name of 3-(1,2,3-trihydroxypropyl)furan-2-carbaldehyde (CID 170817306) is 3-(1,2,3-trihydroxypropyl)furan-2-carbaldehyde.
What is the SMILES notation for 3-(1,2,3-trihydroxypropyl)furan-2-carbaldehyde?
The canonical SMILES for 3-(1,2,3-trihydroxypropyl)furan-2-carbaldehyde is O=Cc1occc1C(O)C(O)CO.
What is the InChIKey of 3-(1,2,3-trihydroxypropyl)furan-2-carbaldehyde?
The InChIKey is ZQIBLGGQLNEHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c9-3-6(11)8(12)5-1-2-13-7(5)4-10/h1-2,4,6,8-9,11-12H,3H2.
What are the key properties of 3-(1,2,3-trihydroxypropyl)furan-2-carbaldehyde?
3-(1,2,3-trihydroxypropyl)furan-2-carbaldehyde has a molecular weight of 186.16 g/mol, XLogP of -0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3-trihydroxypropyl)furan-2-carbaldehyde is sourced from PubChem (CID 170817306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).