ethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate

C11H16O4 — CID 134918321

IUPACethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)OC=C(C)C(=O)[C@H]1C
InChIInChI=1S/C11H16O4/c1-5-14-10(13)11(4)8(3)9(12)7(2)6-15-11/h6,8H,5H2,1-4H3/t8-,11+/m1/s1
InChIKeyBXSCSDWDSVOOBB-KCJUWKMLSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds2

About ethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate

ethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate (PubChem CID 134918321) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate
PubChem CID134918321
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)OC=C(C)C(=O)[C@H]1C
InChIInChI=1S/C11H16O4/c1-5-14-10(13)11(4)8(3)9(12)7(2)6-15-11/h6,8H,5H2,1-4H3/t8-,11+/m1/s1
InChIKeyBXSCSDWDSVOOBB-KCJUWKMLSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate (CID 134918321) is ethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate is CCOC(=O)[C@@]1(C)OC=C(C)C(=O)[C@H]1C.
What is the InChIKey of ethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate?
The InChIKey is BXSCSDWDSVOOBB-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-14-10(13)11(4)8(3)9(12)7(2)6-15-11/h6,8H,5H2,1-4H3/t8-,11+/m1/s1.
What are the key properties of ethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate?
ethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate is sourced from PubChem (CID 134918321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).