4-hydroxy-6-methyl-3-[(3S)-oxan-3-yl]pyran-2-one

C11H14O4 — CID 134947861

IUPAC4-hydroxy-6-methyl-3-[(3S)-oxan-3-yl]pyran-2-one
SMILESCc1cc(O)c([C@@H]2CCCOC2)c(=O)o1
InChIInChI=1S/C11H14O4/c1-7-5-9(12)10(11(13)15-7)8-3-2-4-14-6-8/h5,8,12H,2-4,6H2,1H3/t8-/m1/s1
InChIKeyNWBLZSWSELQSDI-MRVPVSSYSA-N
MW210.23 g/mol
LogP1.55
Rot. Bonds1

About 4-hydroxy-6-methyl-3-[(3S)-oxan-3-yl]pyran-2-one

4-hydroxy-6-methyl-3-[(3S)-oxan-3-yl]pyran-2-one (PubChem CID 134947861) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(3S)-oxan-3-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(3S)-oxan-3-yl]pyran-2-one
PubChem CID134947861
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name4-hydroxy-6-methyl-3-[(3S)-oxan-3-yl]pyran-2-one
SMILESCc1cc(O)c([C@@H]2CCCOC2)c(=O)o1
InChIInChI=1S/C11H14O4/c1-7-5-9(12)10(11(13)15-7)8-3-2-4-14-6-8/h5,8,12H,2-4,6H2,1H3/t8-/m1/s1
InChIKeyNWBLZSWSELQSDI-MRVPVSSYSA-N
XLogP1.55
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(3S)-oxan-3-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(3S)-oxan-3-yl]pyran-2-one (CID 134947861) is 4-hydroxy-6-methyl-3-[(3S)-oxan-3-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(3S)-oxan-3-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(3S)-oxan-3-yl]pyran-2-one is Cc1cc(O)c([C@@H]2CCCOC2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(3S)-oxan-3-yl]pyran-2-one?
The InChIKey is NWBLZSWSELQSDI-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14O4/c1-7-5-9(12)10(11(13)15-7)8-3-2-4-14-6-8/h5,8,12H,2-4,6H2,1H3/t8-/m1/s1.
What are the key properties of 4-hydroxy-6-methyl-3-[(3S)-oxan-3-yl]pyran-2-one?
4-hydroxy-6-methyl-3-[(3S)-oxan-3-yl]pyran-2-one has a molecular weight of 210.23 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(3S)-oxan-3-yl]pyran-2-one is sourced from PubChem (CID 134947861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).