5-(hydroxymethyl)-3-methyl-6-[(2R)-pentan-2-yl]pyran-2-one

C12H18O3 — CID 71600059

IUPAC5-(hydroxymethyl)-3-methyl-6-[(2R)-pentan-2-yl]pyran-2-one
SMILESCCC[C@@H](C)c1oc(=O)c(C)cc1CO
InChIInChI=1S/C12H18O3/c1-4-5-8(2)11-10(7-13)6-9(3)12(14)15-11/h6,8,13H,4-5,7H2,1-3H3/t8-/m1/s1
InChIKeyIXEAFHNHJURTOB-MRVPVSSYSA-N
MW210.27 g/mol
LogP2.34
Rot. Bonds4

About 5-(hydroxymethyl)-3-methyl-6-[(2R)-pentan-2-yl]pyran-2-one

5-(hydroxymethyl)-3-methyl-6-[(2R)-pentan-2-yl]pyran-2-one (PubChem CID 71600059) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-methyl-6-[(2R)-pentan-2-yl]pyran-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-methyl-6-[(2R)-pentan-2-yl]pyran-2-one
PubChem CID71600059
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name5-(hydroxymethyl)-3-methyl-6-[(2R)-pentan-2-yl]pyran-2-one
SMILESCCC[C@@H](C)c1oc(=O)c(C)cc1CO
InChIInChI=1S/C12H18O3/c1-4-5-8(2)11-10(7-13)6-9(3)12(14)15-11/h6,8,13H,4-5,7H2,1-3H3/t8-/m1/s1
InChIKeyIXEAFHNHJURTOB-MRVPVSSYSA-N
XLogP2.34
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-methyl-6-[(2R)-pentan-2-yl]pyran-2-one?
The IUPAC name of 5-(hydroxymethyl)-3-methyl-6-[(2R)-pentan-2-yl]pyran-2-one (CID 71600059) is 5-(hydroxymethyl)-3-methyl-6-[(2R)-pentan-2-yl]pyran-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-3-methyl-6-[(2R)-pentan-2-yl]pyran-2-one?
The canonical SMILES for 5-(hydroxymethyl)-3-methyl-6-[(2R)-pentan-2-yl]pyran-2-one is CCC[C@@H](C)c1oc(=O)c(C)cc1CO.
What is the InChIKey of 5-(hydroxymethyl)-3-methyl-6-[(2R)-pentan-2-yl]pyran-2-one?
The InChIKey is IXEAFHNHJURTOB-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-5-8(2)11-10(7-13)6-9(3)12(14)15-11/h6,8,13H,4-5,7H2,1-3H3/t8-/m1/s1.
What are the key properties of 5-(hydroxymethyl)-3-methyl-6-[(2R)-pentan-2-yl]pyran-2-one?
5-(hydroxymethyl)-3-methyl-6-[(2R)-pentan-2-yl]pyran-2-one has a molecular weight of 210.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3-methyl-6-[(2R)-pentan-2-yl]pyran-2-one is sourced from PubChem (CID 71600059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).