methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate

C18H20O7 — CID 71826169

IUPACmethyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(OC)c1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C18H20O7/c1-10-7-13(19)17(21)18(25-10)12(9-16(20)24-4)11-5-6-14(22-2)15(8-11)23-3/h5-8,12,21H,9H2,1-4H3
InChIKeyJHNFULCQUYSBAF-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.37
Rot. Bonds6

About methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate

methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate (PubChem CID 71826169) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
PubChem CID71826169
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(OC)c1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C18H20O7/c1-10-7-13(19)17(21)18(25-10)12(9-16(20)24-4)11-5-6-14(22-2)15(8-11)23-3/h5-8,12,21H,9H2,1-4H3
InChIKeyJHNFULCQUYSBAF-UHFFFAOYSA-N
XLogP2.37
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71827391
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 97424566
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)propanamide
CID 91637251
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate
CID 97423901
methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate
CID 97424070
methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97265416
methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97424811
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methylfuran-2-yl)propanoate
CID 71826302
6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid
CID 97423960
2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide
CID 162852796
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate
CID 124879262
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate
CID 97424381

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate (CID 71826169) is methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate is COC(=O)CC(c1ccc(OC)c(OC)c1)c1oc(C)cc(=O)c1O.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The InChIKey is JHNFULCQUYSBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O7/c1-10-7-13(19)17(21)18(25-10)12(9-16(20)24-4)11-5-6-14(22-2)15(8-11)23-3/h5-8,12,21H,9H2,1-4H3.
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate has a molecular weight of 348.35 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate is sourced from PubChem (CID 71826169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).