ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate

C20H19NO6 — CID 95792067

IUPACethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate
SMILESCCOC(=O)C[C@@H](c1ccc2ncccc2c1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C20H19NO6/c1-2-26-18(24)10-15(20-19(25)17(23)9-14(11-22)27-20)12-5-6-16-13(8-12)4-3-7-21-16/h3-9,15,22,25H,2,10-11H2,1H3/t15-/m0/s1
InChIKeyHZSHHQBSBIYTNK-HNNXBMFYSA-N
MW369.37 g/mol
LogP2.47
Rot. Bonds6

About ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate

ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate (PubChem CID 95792067) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate
PubChem CID95792067
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Nameethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate
SMILESCCOC(=O)C[C@@H](c1ccc2ncccc2c1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C20H19NO6/c1-2-26-18(24)10-15(20-19(25)17(23)9-14(11-22)27-20)12-5-6-16-13(8-12)4-3-7-21-16/h3-9,15,22,25H,2,10-11H2,1H3/t15-/m0/s1
InChIKeyHZSHHQBSBIYTNK-HNNXBMFYSA-N
XLogP2.47
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate
CID 71826098
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate
CID 95858907
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 95390022
3-hydroxy-6-(methoxymethyl)-2-(3-morpholin-4-yl-3-oxo-1-quinolin-6-ylpropyl)pyran-4-one
CID 75490617
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate
CID 95390608
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate
CID 95389780
ethyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95792195
3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-quinolin-6-ylpropanamide
CID 110206366
ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-phenylethoxy)phenyl]propanoate
CID 53370289
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 95792126
ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate
CID 171897595
ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 53367677

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate?
The IUPAC name of ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate (CID 95792067) is ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate?
The canonical SMILES for ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate is CCOC(=O)C[C@@H](c1ccc2ncccc2c1)c1oc(CO)cc(=O)c1O.
What is the InChIKey of ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate?
The InChIKey is HZSHHQBSBIYTNK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-2-26-18(24)10-15(20-19(25)17(23)9-14(11-22)27-20)12-5-6-16-13(8-12)4-3-7-21-16/h3-9,15,22,25H,2,10-11H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate?
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate has a molecular weight of 369.37 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate is sourced from PubChem (CID 95792067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).