methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate

C20H20O7 — CID 97424767

IUPACmethyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
SMILESCOCc1cc(=O)c(O)c([C@@H](CC(=O)OC)C2=Cc3ccccc3OC2)o1
InChIInChI=1S/C20H20O7/c1-24-11-14-8-16(21)19(23)20(27-14)15(9-18(22)25-2)13-7-12-5-3-4-6-17(12)26-10-13/h3-8,15,23H,9-11H2,1-2H3/t15-/m0/s1
InChIKeyQXXXRIHVZBOGHQ-HNNXBMFYSA-N
MW372.37 g/mol
LogP2.61
Rot. Bonds6

About methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate

methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate (PubChem CID 97424767) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
PubChem CID97424767
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Namemethyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
SMILESCOCc1cc(=O)c(O)c([C@@H](CC(=O)OC)C2=Cc3ccccc3OC2)o1
InChIInChI=1S/C20H20O7/c1-24-11-14-8-16(21)19(23)20(27-14)15(9-18(22)25-2)13-7-12-5-3-4-6-17(12)26-10-13/h3-8,15,23H,9-11H2,1-2H3/t15-/m0/s1
InChIKeyQXXXRIHVZBOGHQ-HNNXBMFYSA-N
XLogP2.61
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate with MolForge

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Related Compounds

ethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 71753333
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
methyl 3-(furan-2-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 71827062
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97423688
methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 97266922
methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 71709916
methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 97267015
methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 97266957
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97424030
methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97424031
methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate
CID 71826098
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?
The IUPAC name of methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate (CID 97424767) is methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate.
What is the SMILES notation for methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?
The canonical SMILES for methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate is COCc1cc(=O)c(O)c([C@@H](CC(=O)OC)C2=Cc3ccccc3OC2)o1.
What is the InChIKey of methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?
The InChIKey is QXXXRIHVZBOGHQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20O7/c1-24-11-14-8-16(21)19(23)20(27-14)15(9-18(22)25-2)13-7-12-5-3-4-6-17(12)26-10-13/h3-8,15,23H,9-11H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?
methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate has a molecular weight of 372.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 97424767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).