2-(1,2-dihydroxyethyl)-3-hydroxy-4-(2-oxopropoxy)-2H-furan-5-one

C9H12O7 — CID 54735460

IUPAC2-(1,2-dihydroxyethyl)-3-hydroxy-4-(2-oxopropoxy)-2H-furan-5-one
SMILESCC(=O)COC1=C(O)C(C(O)CO)OC1=O
InChIInChI=1S/C9H12O7/c1-4(11)3-15-8-6(13)7(5(12)2-10)16-9(8)14/h5,7,10,12-13H,2-3H2,1H3
InChIKeyYPJRDOWJBCNJGF-UHFFFAOYSA-N
MW232.19 g/mol
LogP-1.36
Rot. Bonds5

About 2-(1,2-dihydroxyethyl)-3-hydroxy-4-(2-oxopropoxy)-2H-furan-5-one

2-(1,2-dihydroxyethyl)-3-hydroxy-4-(2-oxopropoxy)-2H-furan-5-one (PubChem CID 54735460) has the molecular formula C9H12O7 and a molecular weight of 232.19 g/mol. Its IUPAC name is 2-(1,2-dihydroxyethyl)-3-hydroxy-4-(2-oxopropoxy)-2H-furan-5-one.

Molecular Properties

Compound Name2-(1,2-dihydroxyethyl)-3-hydroxy-4-(2-oxopropoxy)-2H-furan-5-one
PubChem CID54735460
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Name2-(1,2-dihydroxyethyl)-3-hydroxy-4-(2-oxopropoxy)-2H-furan-5-one
SMILESCC(=O)COC1=C(O)C(C(O)CO)OC1=O
InChIInChI=1S/C9H12O7/c1-4(11)3-15-8-6(13)7(5(12)2-10)16-9(8)14/h5,7,10,12-13H,2-3H2,1H3
InChIKeyYPJRDOWJBCNJGF-UHFFFAOYSA-N
XLogP-1.36
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxyethyl)-3-hydroxy-4-(2-oxopropoxy)-2H-furan-5-one?
The IUPAC name of 2-(1,2-dihydroxyethyl)-3-hydroxy-4-(2-oxopropoxy)-2H-furan-5-one (CID 54735460) is 2-(1,2-dihydroxyethyl)-3-hydroxy-4-(2-oxopropoxy)-2H-furan-5-one.
What is the SMILES notation for 2-(1,2-dihydroxyethyl)-3-hydroxy-4-(2-oxopropoxy)-2H-furan-5-one?
The canonical SMILES for 2-(1,2-dihydroxyethyl)-3-hydroxy-4-(2-oxopropoxy)-2H-furan-5-one is CC(=O)COC1=C(O)C(C(O)CO)OC1=O.
What is the InChIKey of 2-(1,2-dihydroxyethyl)-3-hydroxy-4-(2-oxopropoxy)-2H-furan-5-one?
The InChIKey is YPJRDOWJBCNJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O7/c1-4(11)3-15-8-6(13)7(5(12)2-10)16-9(8)14/h5,7,10,12-13H,2-3H2,1H3.
What are the key properties of 2-(1,2-dihydroxyethyl)-3-hydroxy-4-(2-oxopropoxy)-2H-furan-5-one?
2-(1,2-dihydroxyethyl)-3-hydroxy-4-(2-oxopropoxy)-2H-furan-5-one has a molecular weight of 232.19 g/mol, XLogP of -1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxyethyl)-3-hydroxy-4-(2-oxopropoxy)-2H-furan-5-one is sourced from PubChem (CID 54735460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).