methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate

C9H12O4 — CID 100968383

IUPACmethyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate
SMILESCOC(=O)[C@H]1C(C)=CC(=O)O[C@H]1C
InChIInChI=1S/C9H12O4/c1-5-4-7(10)13-6(2)8(5)9(11)12-3/h4,6,8H,1-3H3/t6-,8-/m0/s1
InChIKeyPOSIJSIAUGPPJB-XPUUQOCRSA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds1

About methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate

methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate (PubChem CID 100968383) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate
PubChem CID100968383
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate
SMILESCOC(=O)[C@H]1C(C)=CC(=O)O[C@H]1C
InChIInChI=1S/C9H12O4/c1-5-4-7(10)13-6(2)8(5)9(11)12-3/h4,6,8H,1-3H3/t6-,8-/m0/s1
InChIKeyPOSIJSIAUGPPJB-XPUUQOCRSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate?
The IUPAC name of methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate (CID 100968383) is methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate is COC(=O)[C@H]1C(C)=CC(=O)O[C@H]1C.
What is the InChIKey of methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate?
The InChIKey is POSIJSIAUGPPJB-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-4-7(10)13-6(2)8(5)9(11)12-3/h4,6,8H,1-3H3/t6-,8-/m0/s1.
What are the key properties of methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate?
methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate is sourced from PubChem (CID 100968383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).