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

C10H14O4 — CID 11041724

IUPACmethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate
SMILESCOC(=O)[C@@]1(C)OC=C(C)C(=O)[C@H]1C
InChIInChI=1S/C10H14O4/c1-6-5-14-10(3,9(12)13-4)7(2)8(6)11/h5,7H,1-4H3/t7-,10+/m1/s1
InChIKeyYTKXYLOFEWVFBE-XCBNKYQSSA-N
MW198.22 g/mol
LogP1.06
Rot. Bonds1

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

methyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate (PubChem CID 11041724) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate
PubChem CID11041724
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate
SMILESCOC(=O)[C@@]1(C)OC=C(C)C(=O)[C@H]1C
InChIInChI=1S/C10H14O4/c1-6-5-14-10(3,9(12)13-4)7(2)8(6)11/h5,7H,1-4H3/t7-,10+/m1/s1
InChIKeyYTKXYLOFEWVFBE-XCBNKYQSSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate?
The IUPAC name of methyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate (CID 11041724) is methyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate is COC(=O)[C@@]1(C)OC=C(C)C(=O)[C@H]1C.
What is the InChIKey of methyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate?
The InChIKey is YTKXYLOFEWVFBE-XCBNKYQSSA-N. The full InChI is InChI=1S/C10H14O4/c1-6-5-14-10(3,9(12)13-4)7(2)8(6)11/h5,7H,1-4H3/t7-,10+/m1/s1.
What are the key properties of methyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate?
methyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate is sourced from PubChem (CID 11041724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).