2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one

C9H12O5 — CID 123406498

IUPAC2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one
SMILESCC(O)C(O)C(=O)c1ccc(CO)o1
InChIInChI=1S/C9H12O5/c1-5(11)8(12)9(13)7-3-2-6(4-10)14-7/h2-3,5,8,10-12H,4H2,1H3
InChIKeySBIIAACRCDWMSZ-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.30
Rot. Bonds4

About 2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one

2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one (PubChem CID 123406498) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one
PubChem CID123406498
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one
SMILESCC(O)C(O)C(=O)c1ccc(CO)o1
InChIInChI=1S/C9H12O5/c1-5(11)8(12)9(13)7-3-2-6(4-10)14-7/h2-3,5,8,10-12H,4H2,1H3
InChIKeySBIIAACRCDWMSZ-UHFFFAOYSA-N
XLogP-0.30
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one?
The IUPAC name of 2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one (CID 123406498) is 2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one.
What is the SMILES notation for 2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one?
The canonical SMILES for 2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one is CC(O)C(O)C(=O)c1ccc(CO)o1.
What is the InChIKey of 2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one?
The InChIKey is SBIIAACRCDWMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-5(11)8(12)9(13)7-3-2-6(4-10)14-7/h2-3,5,8,10-12H,4H2,1H3.
What are the key properties of 2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one?
2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one has a molecular weight of 200.19 g/mol, XLogP of -0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one is sourced from PubChem (CID 123406498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).