ethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate

C16H20O5 — CID 162778589

IUPACethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate
SMILESCCOC(=O)CCC[C@H]1CC(=O)c2c(OC)cccc2O1
InChIInChI=1S/C16H20O5/c1-3-20-15(18)9-4-6-11-10-12(17)16-13(19-2)7-5-8-14(16)21-11/h5,7-8,11H,3-4,6,9-10H2,1-2H3/t11-/m0/s1
InChIKeyGLMANIKADQSKED-NSHDSACASA-N
MW292.33 g/mol
LogP2.76
Rot. Bonds6

About ethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate

ethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate (PubChem CID 162778589) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is ethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate
PubChem CID162778589
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Nameethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate
SMILESCCOC(=O)CCC[C@H]1CC(=O)c2c(OC)cccc2O1
InChIInChI=1S/C16H20O5/c1-3-20-15(18)9-4-6-11-10-12(17)16-13(19-2)7-5-8-14(16)21-11/h5,7-8,11H,3-4,6,9-10H2,1-2H3/t11-/m0/s1
InChIKeyGLMANIKADQSKED-NSHDSACASA-N
XLogP2.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 155907329
(2R)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 5316661
3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
CID 156581341
ethyl 4-[(2R)-oxiran-2-yl]butanoate
CID 10607030
(3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one
CID 71665535
3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid
CID 18988823
ethyl 3-(3-methoxy-2-methylphenyl)propanoate
CID 68850412
ethyl 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoate
CID 644376
ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate
CID 6358638
ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate
CID 111949369
ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate
CID 57228194
ethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate
CID 18188838

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate?
The IUPAC name of ethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate (CID 162778589) is ethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate?
The canonical SMILES for ethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate is CCOC(=O)CCC[C@H]1CC(=O)c2c(OC)cccc2O1.
What is the InChIKey of ethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate?
The InChIKey is GLMANIKADQSKED-NSHDSACASA-N. The full InChI is InChI=1S/C16H20O5/c1-3-20-15(18)9-4-6-11-10-12(17)16-13(19-2)7-5-8-14(16)21-11/h5,7-8,11H,3-4,6,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate?
ethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate has a molecular weight of 292.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate is sourced from PubChem (CID 162778589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).