methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate

C28H26O9 — CID 97424179

IUPACmethyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12
InChIInChI=1S/C28H26O9/c1-33-22-12-10-17(27(35-3)28(22)36-4)19(13-23(31)34-2)24-21(30)11-9-18-25(32)20(14-37-26(18)24)15-5-7-16(29)8-6-15/h5-12,14,19,29-30H,13H2,1-4H3/t19-/m0/s1
InChIKeyFFYXULWMBMUDSM-IBGZPJMESA-N
MW506.51 g/mol
LogP4.59
Rot. Bonds8

About methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate

methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate (PubChem CID 97424179) has the molecular formula C28H26O9 and a molecular weight of 506.51 g/mol. Its IUPAC name is methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate
PubChem CID97424179
Molecular FormulaC28H26O9
Molecular Weight506.51 g/mol
Exact Mass506.16
IUPAC Namemethyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12
InChIInChI=1S/C28H26O9/c1-33-22-12-10-17(27(35-3)28(22)36-4)19(13-23(31)34-2)24-21(30)11-9-18-25(32)20(14-37-26(18)24)15-5-7-16(29)8-6-15/h5-12,14,19,29-30H,13H2,1-4H3/t19-/m0/s1
InChIKeyFFYXULWMBMUDSM-IBGZPJMESA-N
XLogP4.59
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate
CID 97424024
methyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
CID 97425392
methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate
CID 71826380
methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate
CID 97424715
methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
CID 97424866
methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate
CID 97045720
3-(2,5-dihydroxyphenyl)-7,8-dimethoxychromen-4-one
CID 142746801
2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid
CID 54135854
methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
CID 110207568
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
CID 97424067
CID 170734664
CID 170734664
3-(3,4-dimethoxyphenyl)-7,8-dimethoxychromen-4-one
CID 638205

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate (CID 97424179) is methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate is COC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12.
What is the InChIKey of methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate?
The InChIKey is FFYXULWMBMUDSM-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26O9/c1-33-22-12-10-17(27(35-3)28(22)36-4)19(13-23(31)34-2)24-21(30)11-9-18-25(32)20(14-37-26(18)24)15-5-7-16(29)8-6-15/h5-12,14,19,29-30H,13H2,1-4H3/t19-/m0/s1.
What are the key properties of methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate?
methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate has a molecular weight of 506.51 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate is sourced from PubChem (CID 97424179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).