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

C9H14O3 — CID 10511355

IUPACmethyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCC[C@H]1CC=C[C@@H](C(=O)OC)O1
InChIInChI=1S/C9H14O3/c1-3-7-5-4-6-8(12-7)9(10)11-2/h4,6-8H,3,5H2,1-2H3/t7-,8-/m0/s1
InChIKeyWDLLXNBYYMDXLT-YUMQZZPRSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

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

methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate (PubChem CID 10511355) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate
PubChem CID10511355
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCC[C@H]1CC=C[C@@H](C(=O)OC)O1
InChIInChI=1S/C9H14O3/c1-3-7-5-4-6-8(12-7)9(10)11-2/h4,6-8H,3,5H2,1-2H3/t7-,8-/m0/s1
InChIKeyWDLLXNBYYMDXLT-YUMQZZPRSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 145173441
Methyl 2,5-dihydrofuran-2-carboxylate
CID 12634722
(2R)-2-[(Z)-hept-1-enyl]-2,5-dihydropyran-6-one
CID 76309897
[(2S,3R)-2-methyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 134854496
[(3S,6S)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 10910183
[(3S)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 12187917
2-Acetoxymethyl-3,6-dihydropyran
CID 20692459
Carbethoxypyran
CID 129813797
Cyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate
CID 54349032
methyl 3,6-dihydro-2H-pyran-2-carboxylate
CID 13756578
3,6-dihydro-2H-pyran-3-yl acetate
CID 67607468
[(2R,3R,6R)-2,6-dimethyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 10511351

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate (CID 10511355) is methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate is CC[C@H]1CC=C[C@@H](C(=O)OC)O1.
What is the InChIKey of methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate?
The InChIKey is WDLLXNBYYMDXLT-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-7-5-4-6-8(12-7)9(10)11-2/h4,6-8H,3,5H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate?
methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 10511355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).