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

C11H16O4 — CID 59445872

IUPACethyl (3S,4S)-3-ethyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate
SMILESCCOC(=O)C1=C[C@H](C)[C@H](CC)C(=O)O1
InChIInChI=1S/C11H16O4/c1-4-8-7(3)6-9(15-10(8)12)11(13)14-5-2/h6-8H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyDFTSDPPLIFPTIG-YUMQZZPRSA-N
MW212.24 g/mol
LogP1.65
Rot. Bonds3

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

ethyl (3S,4S)-3-ethyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate (PubChem CID 59445872) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl (3S,4S)-3-ethyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-3-ethyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate
PubChem CID59445872
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl (3S,4S)-3-ethyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate
SMILESCCOC(=O)C1=C[C@H](C)[C@H](CC)C(=O)O1
InChIInChI=1S/C11H16O4/c1-4-8-7(3)6-9(15-10(8)12)11(13)14-5-2/h6-8H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyDFTSDPPLIFPTIG-YUMQZZPRSA-N
XLogP1.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Butopyronoxyl
CID 10760
Ethyl 2,2-dimethyl-4-oxo-3,4-dihydro-2h-pyran-6-carboxylate
CID 225938
ethyl (E)-2-(2,2-dimethylpropanoyloxy)hept-2-enoate
CID 21632756
Methyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate
CID 14092376
ethyl (4R)-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate
CID 101518177
ethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate
CID 134967423
ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate
CID 135075603
ethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate
CID 139123822
ethyl 2-cyclopropyl-2-methyl-3H-furan-5-carboxylate
CID 13461353
Nfxfwdgtrkzimx-uhfffaoysa-
CID 21608330
ethyl (Z)-2-(2,2-dimethylpropanoyloxy)hept-2-enoate
CID 21632755
butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane
CID 18997487

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-3-ethyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate?
The IUPAC name of ethyl (3S,4S)-3-ethyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate (CID 59445872) is ethyl (3S,4S)-3-ethyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-3-ethyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate?
The canonical SMILES for ethyl (3S,4S)-3-ethyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate is CCOC(=O)C1=C[C@H](C)[C@H](CC)C(=O)O1.
What is the InChIKey of ethyl (3S,4S)-3-ethyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate?
The InChIKey is DFTSDPPLIFPTIG-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-8-7(3)6-9(15-10(8)12)11(13)14-5-2/h6-8H,4-5H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of ethyl (3S,4S)-3-ethyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate?
ethyl (3S,4S)-3-ethyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-3-ethyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate is sourced from PubChem (CID 59445872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).