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

C9H14O3 — CID 134992928

IUPACmethyl (2S,6R)-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-JGVFFNPUSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

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

methyl (2S,6R)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate (PubChem CID 134992928) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (2S,6R)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6R)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate
PubChem CID134992928
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (2S,6R)-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-JGVFFNPUSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2S,6R)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate (CID 134992928) is methyl (2S,6R)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2S,6R)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2S,6R)-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,6R)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate?
The InChIKey is WDLLXNBYYMDXLT-JGVFFNPUSA-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,6R)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate?
methyl (2S,6R)-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,6R)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 134992928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).