(2S)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one

C6H8O3 — CID 10606756

IUPAC(2S)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one
SMILESCC1=CC(=O)O[C@@H]1CO
InChIInChI=1S/C6H8O3/c1-4-2-6(8)9-5(4)3-7/h2,5,7H,3H2,1H3/t5-/m1/s1
InChIKeyOUPXLQOHVPEXME-RXMQYKEDSA-N
MW128.13 g/mol
LogP-0.15
Rot. Bonds1

About (2S)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one

(2S)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one (PubChem CID 10606756) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one
PubChem CID10606756
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(2S)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one
SMILESCC1=CC(=O)O[C@@H]1CO
InChIInChI=1S/C6H8O3/c1-4-2-6(8)9-5(4)3-7/h2,5,7H,3H2,1H3/t5-/m1/s1
InChIKeyOUPXLQOHVPEXME-RXMQYKEDSA-N
XLogP-0.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one?
The IUPAC name of (2S)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one (CID 10606756) is (2S)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one is CC1=CC(=O)O[C@@H]1CO.
What is the InChIKey of (2S)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one?
The InChIKey is OUPXLQOHVPEXME-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H8O3/c1-4-2-6(8)9-5(4)3-7/h2,5,7H,3H2,1H3/t5-/m1/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one?
(2S)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one has a molecular weight of 128.13 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one is sourced from PubChem (CID 10606756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).