ethyl (2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate

C9H14O4 — CID 92860719

IUPACethyl (2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C[C@@H](OC)O1
InChIInChI=1S/C9H14O4/c1-3-12-9(10)7-5-4-6-8(11-2)13-7/h4,6-8H,3,5H2,1-2H3/t7-,8-/m0/s1
InChIKeyZOTGPTQNWLHTNN-YUMQZZPRSA-N
MW186.21 g/mol
LogP0.87
Rot. Bonds3

About ethyl (2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate

ethyl (2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate (PubChem CID 92860719) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl (2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate
PubChem CID92860719
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl (2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C[C@@H](OC)O1
InChIInChI=1S/C9H14O4/c1-3-12-9(10)7-5-4-6-8(11-2)13-7/h4,6-8H,3,5H2,1-2H3/t7-,8-/m0/s1
InChIKeyZOTGPTQNWLHTNN-YUMQZZPRSA-N
XLogP0.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 2,5-dihydro-2,5-dimethoxy-2-furancarboxylate
CID 2723832
Ethyl 4,6-di-O-acetyl-2,3-dideoxy-alpha-D-erythro-hex-2-enopyranoside
CID 11821262
2H-Pyran-2-methanol, 3-(acetyloxy)-6-ethoxy-3,6-dihydro-, acetate
CID 349896
[(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl acetate
CID 53305412
[(2S,3R,6R)-2-methyl-6-propoxy-3,6-dihydro-2H-pyran-3-yl] acetate
CID 53323131
[(2R,6S)-3-Oxo-6-(propan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 54584293
beta-D-Erythro-Hex-2-enopyranoside, methyl 2,3-dideoxy-, diacetate
CID 567640
[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897405
2-methyl-6-acetoxy-3-oxo-3,6-dihydro-2H-pyran
CID 13031642
((2R,3S)-3-Acetoxy-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 101013575
Ethyl 2-methoxy-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 44514524
Diethyl 2-methoxy-2,5-dihydropyran-6,6-dicarboxylate
CID 12200212

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of ethyl (2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate (CID 92860719) is ethyl (2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for ethyl (2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for ethyl (2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate is CCOC(=O)[C@@H]1CC=C[C@@H](OC)O1.
What is the InChIKey of ethyl (2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate?
The InChIKey is ZOTGPTQNWLHTNN-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-12-9(10)7-5-4-6-8(11-2)13-7/h4,6-8H,3,5H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of ethyl (2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate?
ethyl (2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 92860719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).