methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate

C8H12O4 — CID 557266

IUPACmethyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCOC(=O)C1CC=CC(OC)O1
InChIInChI=1S/C8H12O4/c1-10-7-5-3-4-6(12-7)8(9)11-2/h3,5-7H,4H2,1-2H3
InChIKeyBEPDBZBIHYPLTB-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.48
Rot. Bonds2

About methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate

methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate (PubChem CID 557266) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate
PubChem CID557266
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCOC(=O)C1CC=CC(OC)O1
InChIInChI=1S/C8H12O4/c1-10-7-5-3-4-6(12-7)8(9)11-2/h3,5-7H,4H2,1-2H3
InChIKeyBEPDBZBIHYPLTB-UHFFFAOYSA-N
XLogP0.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate (CID 557266) is methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate is COC(=O)C1CC=CC(OC)O1.
What is the InChIKey of methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate?
The InChIKey is BEPDBZBIHYPLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-10-7-5-3-4-6(12-7)8(9)11-2/h3,5-7H,4H2,1-2H3.
What are the key properties of methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate?
methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 557266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).