(2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one

C13H14O4 — CID 162851495

IUPAC(2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
SMILESCC(=O)c1ccc2c(c1)C(=O)C[C@](C)(CO)O2
InChIInChI=1S/C13H14O4/c1-8(15)9-3-4-12-10(5-9)11(16)6-13(2,7-14)17-12/h3-5,14H,6-7H2,1-2H3/t13-/m1/s1
InChIKeyBLZODKWLXWVJLS-CYBMUJFWSA-N
MW234.25 g/mol
LogP1.61
Rot. Bonds2

About (2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one

(2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one (PubChem CID 162851495) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one.

Molecular Properties

Compound Name(2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
PubChem CID162851495
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
SMILESCC(=O)c1ccc2c(c1)C(=O)C[C@](C)(CO)O2
InChIInChI=1S/C13H14O4/c1-8(15)9-3-4-12-10(5-9)11(16)6-13(2,7-14)17-12/h3-5,14H,6-7H2,1-2H3/t13-/m1/s1
InChIKeyBLZODKWLXWVJLS-CYBMUJFWSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one?
The IUPAC name of (2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one (CID 162851495) is (2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one.
What is the SMILES notation for (2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one?
The canonical SMILES for (2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one is CC(=O)c1ccc2c(c1)C(=O)C[C@](C)(CO)O2.
What is the InChIKey of (2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one?
The InChIKey is BLZODKWLXWVJLS-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H14O4/c1-8(15)9-3-4-12-10(5-9)11(16)6-13(2,7-14)17-12/h3-5,14H,6-7H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one?
(2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one has a molecular weight of 234.25 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one is sourced from PubChem (CID 162851495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).