3-ethyl-4-hydroxy-6-[(2S,3R)-3-hydroxybutan-2-yl]pyran-2-one

C11H16O4 — CID 146684238

IUPAC3-ethyl-4-hydroxy-6-[(2S,3R)-3-hydroxybutan-2-yl]pyran-2-one
SMILESCCc1c(O)cc([C@@H](C)[C@@H](C)O)oc1=O
InChIInChI=1S/C11H16O4/c1-4-8-9(13)5-10(15-11(8)14)6(2)7(3)12/h5-7,12-13H,4H2,1-3H3/t6-,7+/m0/s1
InChIKeyJZKQRLWNCLOAGQ-NKWVEPMBSA-N
MW212.24 g/mol
LogP1.39
Rot. Bonds3

About 3-ethyl-4-hydroxy-6-[(2S,3R)-3-hydroxybutan-2-yl]pyran-2-one

3-ethyl-4-hydroxy-6-[(2S,3R)-3-hydroxybutan-2-yl]pyran-2-one (PubChem CID 146684238) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-ethyl-4-hydroxy-6-[(2S,3R)-3-hydroxybutan-2-yl]pyran-2-one.

Molecular Properties

Compound Name3-ethyl-4-hydroxy-6-[(2S,3R)-3-hydroxybutan-2-yl]pyran-2-one
PubChem CID146684238
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-ethyl-4-hydroxy-6-[(2S,3R)-3-hydroxybutan-2-yl]pyran-2-one
SMILESCCc1c(O)cc([C@@H](C)[C@@H](C)O)oc1=O
InChIInChI=1S/C11H16O4/c1-4-8-9(13)5-10(15-11(8)14)6(2)7(3)12/h5-7,12-13H,4H2,1-3H3/t6-,7+/m0/s1
InChIKeyJZKQRLWNCLOAGQ-NKWVEPMBSA-N
XLogP1.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxy-6-[(2S,3R)-3-hydroxybutan-2-yl]pyran-2-one?
The IUPAC name of 3-ethyl-4-hydroxy-6-[(2S,3R)-3-hydroxybutan-2-yl]pyran-2-one (CID 146684238) is 3-ethyl-4-hydroxy-6-[(2S,3R)-3-hydroxybutan-2-yl]pyran-2-one.
What is the SMILES notation for 3-ethyl-4-hydroxy-6-[(2S,3R)-3-hydroxybutan-2-yl]pyran-2-one?
The canonical SMILES for 3-ethyl-4-hydroxy-6-[(2S,3R)-3-hydroxybutan-2-yl]pyran-2-one is CCc1c(O)cc([C@@H](C)[C@@H](C)O)oc1=O.
What is the InChIKey of 3-ethyl-4-hydroxy-6-[(2S,3R)-3-hydroxybutan-2-yl]pyran-2-one?
The InChIKey is JZKQRLWNCLOAGQ-NKWVEPMBSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-8-9(13)5-10(15-11(8)14)6(2)7(3)12/h5-7,12-13H,4H2,1-3H3/t6-,7+/m0/s1.
What are the key properties of 3-ethyl-4-hydroxy-6-[(2S,3R)-3-hydroxybutan-2-yl]pyran-2-one?
3-ethyl-4-hydroxy-6-[(2S,3R)-3-hydroxybutan-2-yl]pyran-2-one has a molecular weight of 212.24 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxy-6-[(2S,3R)-3-hydroxybutan-2-yl]pyran-2-one is sourced from PubChem (CID 146684238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).