ethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

C20H20O7 — CID 71753333

IUPACethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
SMILESCCOC(=O)CC(C1=Cc2ccccc2OC1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C20H20O7/c1-2-25-18(23)9-15(20-19(24)16(22)8-14(10-21)27-20)13-7-12-5-3-4-6-17(12)26-11-13/h3-8,15,21,24H,2,9-11H2,1H3
InChIKeyZAKZUVXXZZIYHP-UHFFFAOYSA-N
MW372.37 g/mol
LogP2.35
Rot. Bonds6

About ethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

ethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate (PubChem CID 71753333) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is ethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
PubChem CID71753333
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Nameethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
SMILESCCOC(=O)CC(C1=Cc2ccccc2OC1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C20H20O7/c1-2-25-18(23)9-15(20-19(24)16(22)8-14(10-21)27-20)13-7-12-5-3-4-6-17(12)26-11-13/h3-8,15,21,24H,2,9-11H2,1H3
InChIKeyZAKZUVXXZZIYHP-UHFFFAOYSA-N
XLogP2.35
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 97424767
methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate
CID 124877586
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 95390022
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate
CID 95390608
ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95389117
ethyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95792195
ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 53367677
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 95792126
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate
CID 95792067
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate
CID 95389778
2-[1-(2H-chromen-3-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one
CID 91637538
ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95389859

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?
The IUPAC name of ethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate (CID 71753333) is ethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate.
What is the SMILES notation for ethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?
The canonical SMILES for ethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate is CCOC(=O)CC(C1=Cc2ccccc2OC1)c1oc(CO)cc(=O)c1O.
What is the InChIKey of ethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?
The InChIKey is ZAKZUVXXZZIYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7/c1-2-25-18(23)9-15(20-19(24)16(22)8-14(10-21)27-20)13-7-12-5-3-4-6-17(12)26-11-13/h3-8,15,21,24H,2,9-11H2,1H3.
What are the key properties of ethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?
ethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate has a molecular weight of 372.37 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 71753333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).