methyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate

C9H12O5 — CID 3624458

IUPACmethyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate
SMILESCOC(=O)C(C)C1OC(O)C=CC1=O
InChIInChI=1S/C9H12O5/c1-5(9(12)13-2)8-6(10)3-4-7(11)14-8/h3-5,7-8,11H,1-2H3
InChIKeyJGKYPNBGRYAYHT-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.36
Rot. Bonds2

About methyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate

methyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate (PubChem CID 3624458) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate
PubChem CID3624458
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namemethyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate
SMILESCOC(=O)C(C)C1OC(O)C=CC1=O
InChIInChI=1S/C9H12O5/c1-5(9(12)13-2)8-6(10)3-4-7(11)14-8/h3-5,7-8,11H,1-2H3
InChIKeyJGKYPNBGRYAYHT-UHFFFAOYSA-N
XLogP-0.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041217
ethyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)acetate
CID 14358753
(6S)-2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041218
(2r)-6-Hydroxy-2-(ethoxycarbonylmethyl)-2h-pyran-3(6h)-one
CID 14358754
2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one
CID 130036311
1-O-methyl 8-O-prop-2-enyl (E,6R,7S)-6-ethenyl-7-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-2,6-dimethyloct-2-enedioate
CID 138979680
prop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate
CID 138979973
prop-2-enyl (2S,3S)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate
CID 138979975
2-hydroxy-6-(2-oxopropyl)-2H-pyran-5-one
CID 164679523
methyl (2R)-2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate
CID 354569
diethyl carbonate;ethyl 2-(6-ethyl-2-hydroxy-5-oxo-2H-pyran-6-yl)acetate
CID 70386319
ethyl 2-(2-ethoxycarbonyloxy-6-ethyl-5-oxo-2H-pyran-6-yl)acetate
CID 70386321

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate?
The IUPAC name of methyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate (CID 3624458) is methyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate.
What is the SMILES notation for methyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate?
The canonical SMILES for methyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate is COC(=O)C(C)C1OC(O)C=CC1=O.
What is the InChIKey of methyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate?
The InChIKey is JGKYPNBGRYAYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-5(9(12)13-2)8-6(10)3-4-7(11)14-8/h3-5,7-8,11H,1-2H3.
What are the key properties of methyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate?
methyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate has a molecular weight of 200.19 g/mol, XLogP of -0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate is sourced from PubChem (CID 3624458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).