methyl 6-oxo-3-phenylpyran-2-carboxylate

C13H10O4 — CID 164686446

IUPACmethyl 6-oxo-3-phenylpyran-2-carboxylate
SMILESCOC(=O)c1oc(=O)ccc1-c1ccccc1
InChIInChI=1S/C13H10O4/c1-16-13(15)12-10(7-8-11(14)17-12)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyBTJUBNUYUWBQMH-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.09
Rot. Bonds2

About methyl 6-oxo-3-phenylpyran-2-carboxylate

methyl 6-oxo-3-phenylpyran-2-carboxylate (PubChem CID 164686446) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl 6-oxo-3-phenylpyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-3-phenylpyran-2-carboxylate
PubChem CID164686446
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Namemethyl 6-oxo-3-phenylpyran-2-carboxylate
SMILESCOC(=O)c1oc(=O)ccc1-c1ccccc1
InChIInChI=1S/C13H10O4/c1-16-13(15)12-10(7-8-11(14)17-12)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyBTJUBNUYUWBQMH-UHFFFAOYSA-N
XLogP2.09
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-3-phenylpyran-2-carboxylate?
The IUPAC name of methyl 6-oxo-3-phenylpyran-2-carboxylate (CID 164686446) is methyl 6-oxo-3-phenylpyran-2-carboxylate.
What is the SMILES notation for methyl 6-oxo-3-phenylpyran-2-carboxylate?
The canonical SMILES for methyl 6-oxo-3-phenylpyran-2-carboxylate is COC(=O)c1oc(=O)ccc1-c1ccccc1.
What is the InChIKey of methyl 6-oxo-3-phenylpyran-2-carboxylate?
The InChIKey is BTJUBNUYUWBQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c1-16-13(15)12-10(7-8-11(14)17-12)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of methyl 6-oxo-3-phenylpyran-2-carboxylate?
methyl 6-oxo-3-phenylpyran-2-carboxylate has a molecular weight of 230.22 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-3-phenylpyran-2-carboxylate is sourced from PubChem (CID 164686446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).