methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate

C20H24O9 — CID 97424031

IUPACmethyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOCc1cc(=O)c(O)c([C@H](CC(=O)OC)c2cc(OC)c(OC)c(OC)c2)o1
InChIInChI=1S/C20H24O9/c1-24-10-12-8-14(21)18(23)19(29-12)13(9-17(22)27-4)11-6-15(25-2)20(28-5)16(7-11)26-3/h6-8,13,23H,9-10H2,1-5H3/t13-/m1/s1
InChIKeyLCSIRYHPGNLSBW-CYBMUJFWSA-N
MW408.40 g/mol
LogP2.21
Rot. Bonds9

About methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate

methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 97424031) has the molecular formula C20H24O9 and a molecular weight of 408.40 g/mol. Its IUPAC name is methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID97424031
Molecular FormulaC20H24O9
Molecular Weight408.40 g/mol
Exact Mass408.14
IUPAC Namemethyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOCc1cc(=O)c(O)c([C@H](CC(=O)OC)c2cc(OC)c(OC)c(OC)c2)o1
InChIInChI=1S/C20H24O9/c1-24-10-12-8-14(21)18(23)19(29-12)13(9-17(22)27-4)11-6-15(25-2)20(28-5)16(7-11)26-3/h6-8,13,23H,9-10H2,1-5H3/t13-/m1/s1
InChIKeyLCSIRYHPGNLSBW-CYBMUJFWSA-N
XLogP2.21
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate with MolForge

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Related Compounds

methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97424030
methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 91637586
3-hydroxy-6-(methoxymethyl)-2-[(1S)-3-morpholin-4-yl-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one
CID 97488738
methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 125428680
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97423688
methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 110206412
methyl 3-(furan-2-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 71827062
methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 71709916
methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 97266957
methyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate
CID 91973155
methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71826169
ethyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95792195

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate (CID 97424031) is methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate is COCc1cc(=O)c(O)c([C@H](CC(=O)OC)c2cc(OC)c(OC)c(OC)c2)o1.
What is the InChIKey of methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is LCSIRYHPGNLSBW-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24O9/c1-24-10-12-8-14(21)18(23)19(29-12)13(9-17(22)27-4)11-6-15(25-2)20(28-5)16(7-11)26-3/h6-8,13,23H,9-10H2,1-5H3/t13-/m1/s1.
What are the key properties of methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate?
methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 408.40 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 97424031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).