(2S,3R)-2,3,5-trimethyl-6-[(2R)-3-oxopentan-2-yl]-2,3-dihydropyran-4-one

C13H20O3 — CID 10966164

IUPAC(2S,3R)-2,3,5-trimethyl-6-[(2R)-3-oxopentan-2-yl]-2,3-dihydropyran-4-one
SMILESCCC(=O)[C@H](C)C1=C(C)C(=O)[C@H](C)[C@H](C)O1
InChIInChI=1S/C13H20O3/c1-6-11(14)8(3)13-9(4)12(15)7(2)10(5)16-13/h7-8,10H,6H2,1-5H3/t7-,8+,10+/m1/s1
InChIKeyAZAKUWBBRWFVEW-WEDXCCLWSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds3

About (2S,3R)-2,3,5-trimethyl-6-[(2R)-3-oxopentan-2-yl]-2,3-dihydropyran-4-one

(2S,3R)-2,3,5-trimethyl-6-[(2R)-3-oxopentan-2-yl]-2,3-dihydropyran-4-one (PubChem CID 10966164) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2S,3R)-2,3,5-trimethyl-6-[(2R)-3-oxopentan-2-yl]-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S,3R)-2,3,5-trimethyl-6-[(2R)-3-oxopentan-2-yl]-2,3-dihydropyran-4-one
PubChem CID10966164
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2S,3R)-2,3,5-trimethyl-6-[(2R)-3-oxopentan-2-yl]-2,3-dihydropyran-4-one
SMILESCCC(=O)[C@H](C)C1=C(C)C(=O)[C@H](C)[C@H](C)O1
InChIInChI=1S/C13H20O3/c1-6-11(14)8(3)13-9(4)12(15)7(2)10(5)16-13/h7-8,10H,6H2,1-5H3/t7-,8+,10+/m1/s1
InChIKeyAZAKUWBBRWFVEW-WEDXCCLWSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3,5-trimethyl-6-[(2R)-3-oxopentan-2-yl]-2,3-dihydropyran-4-one?
The IUPAC name of (2S,3R)-2,3,5-trimethyl-6-[(2R)-3-oxopentan-2-yl]-2,3-dihydropyran-4-one (CID 10966164) is (2S,3R)-2,3,5-trimethyl-6-[(2R)-3-oxopentan-2-yl]-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S,3R)-2,3,5-trimethyl-6-[(2R)-3-oxopentan-2-yl]-2,3-dihydropyran-4-one?
The canonical SMILES for (2S,3R)-2,3,5-trimethyl-6-[(2R)-3-oxopentan-2-yl]-2,3-dihydropyran-4-one is CCC(=O)[C@H](C)C1=C(C)C(=O)[C@H](C)[C@H](C)O1.
What is the InChIKey of (2S,3R)-2,3,5-trimethyl-6-[(2R)-3-oxopentan-2-yl]-2,3-dihydropyran-4-one?
The InChIKey is AZAKUWBBRWFVEW-WEDXCCLWSA-N. The full InChI is InChI=1S/C13H20O3/c1-6-11(14)8(3)13-9(4)12(15)7(2)10(5)16-13/h7-8,10H,6H2,1-5H3/t7-,8+,10+/m1/s1.
What are the key properties of (2S,3R)-2,3,5-trimethyl-6-[(2R)-3-oxopentan-2-yl]-2,3-dihydropyran-4-one?
(2S,3R)-2,3,5-trimethyl-6-[(2R)-3-oxopentan-2-yl]-2,3-dihydropyran-4-one has a molecular weight of 224.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3,5-trimethyl-6-[(2R)-3-oxopentan-2-yl]-2,3-dihydropyran-4-one is sourced from PubChem (CID 10966164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).