methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate

C16H20O5 — CID 155762836

IUPACmethyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
SMILESCOC(=O)C[C@H]1COc2ccccc2[C@H]1C(C)C(=O)OC
InChIInChI=1S/C16H20O5/c1-10(16(18)20-3)15-11(8-14(17)19-2)9-21-13-7-5-4-6-12(13)15/h4-7,10-11,15H,8-9H2,1-3H3/t10?,11-,15-/m0/s1
InChIKeyBWJLOHNFICAHIU-GPSKOVRPSA-N
MW292.33 g/mol
LogP2.15
Rot. Bonds4

About methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate

methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate (PubChem CID 155762836) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
PubChem CID155762836
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
SMILESCOC(=O)C[C@H]1COc2ccccc2[C@H]1C(C)C(=O)OC
InChIInChI=1S/C16H20O5/c1-10(16(18)20-3)15-11(8-14(17)19-2)9-21-13-7-5-4-6-12(13)15/h4-7,10-11,15H,8-9H2,1-3H3/t10?,11-,15-/m0/s1
InChIKeyBWJLOHNFICAHIU-GPSKOVRPSA-N
XLogP2.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate with MolForge

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Related Compounds

methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate
CID 170361134
methyl 2-[6-fluoro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
CID 155762833
methyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
CID 155762813
dimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate
CID 155471731
methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate
CID 104524938
methyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate
CID 170361168
methyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate
CID 11118071
methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate
CID 113292622
methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate
CID 104523978
methyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate
CID 70369283
methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate
CID 79226651
methyl 4-(2,3-dihydro-1-benzofuran-3-yl)-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypentanoate
CID 102100108

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate?
The IUPAC name of methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate (CID 155762836) is methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate.
What is the SMILES notation for methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate?
The canonical SMILES for methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate is COC(=O)C[C@H]1COc2ccccc2[C@H]1C(C)C(=O)OC.
What is the InChIKey of methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate?
The InChIKey is BWJLOHNFICAHIU-GPSKOVRPSA-N. The full InChI is InChI=1S/C16H20O5/c1-10(16(18)20-3)15-11(8-14(17)19-2)9-21-13-7-5-4-6-12(13)15/h4-7,10-11,15H,8-9H2,1-3H3/t10?,11-,15-/m0/s1.
What are the key properties of methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate?
methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate has a molecular weight of 292.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate is sourced from PubChem (CID 155762836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).