methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate

C27H24O11 — CID 98885334

IUPACmethyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
InChIInChI=1S/C27H24O11/c1-36-20-6-4-12(7-14(20)11-28)15(9-21(33)37-2)22-18(31)10-19(32)23-24(34)25(35)26(38-27(22)23)13-3-5-16(29)17(30)8-13/h3-8,10,15,28-32,35H,9,11H2,1-2H3/t15-/m0/s1
InChIKeyYDHKSHWFMKBTTK-HNNXBMFYSA-N
MW524.48 g/mol
LogP3.18
Rot. Bonds7

About methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate

methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate (PubChem CID 98885334) has the molecular formula C27H24O11 and a molecular weight of 524.48 g/mol. Its IUPAC name is methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate
PubChem CID98885334
Molecular FormulaC27H24O11
Molecular Weight524.48 g/mol
Exact Mass524.13
IUPAC Namemethyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
InChIInChI=1S/C27H24O11/c1-36-20-6-4-12(7-14(20)11-28)15(9-21(33)37-2)22-18(31)10-19(32)23-24(34)25(35)26(38-27(22)23)13-3-5-16(29)17(30)8-13/h3-8,10,15,28-32,35H,9,11H2,1-2H3/t15-/m0/s1
InChIKeyYDHKSHWFMKBTTK-HNNXBMFYSA-N
XLogP3.18
TPSA187.12 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 53.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 71826836
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate
CID 71826999
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate
CID 71825717
methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-fluorophenyl)propanoate
CID 97488886
methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-pyridin-4-ylpropanoate
CID 97488541
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate
CID 75492497
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(furan-2-yl)propanoate
CID 71827367
methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate
CID 98885000
methyl (3R)-3-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]propanoate
CID 99693652
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 75491361
methyl (3R)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 98885073
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate
CID 75492526

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate?
The IUPAC name of methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate (CID 98885334) is methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate?
The canonical SMILES for methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate is COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12.
What is the InChIKey of methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate?
The InChIKey is YDHKSHWFMKBTTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H24O11/c1-36-20-6-4-12(7-14(20)11-28)15(9-21(33)37-2)22-18(31)10-19(32)23-24(34)25(35)26(38-27(22)23)13-3-5-16(29)17(30)8-13/h3-8,10,15,28-32,35H,9,11H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate?
methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate has a molecular weight of 524.48 g/mol, XLogP of 3.18, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate is sourced from PubChem (CID 98885334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).