methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-pyridin-4-ylpropanoate

C24H19NO9 — CID 97488541

IUPACmethyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-pyridin-4-ylpropanoate
SMILESCOC(=O)C[C@@H](c1ccncc1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
InChIInChI=1S/C24H19NO9/c1-33-18(30)9-13(11-4-6-25-7-5-11)19-16(28)10-17(29)20-21(31)22(32)23(34-24(19)20)12-2-3-14(26)15(27)8-12/h2-8,10,13,26-29,32H,9H2,1H3/t13-/m0/s1
InChIKeyZZSMYMPCTPYKQX-ZDUSSCGKSA-N
MW465.41 g/mol
LogP3.08
Rot. Bonds5

About methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-pyridin-4-ylpropanoate

methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-pyridin-4-ylpropanoate (PubChem CID 97488541) has the molecular formula C24H19NO9 and a molecular weight of 465.41 g/mol. Its IUPAC name is methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-pyridin-4-ylpropanoate
PubChem CID97488541
Molecular FormulaC24H19NO9
Molecular Weight465.41 g/mol
Exact Mass465.11
IUPAC Namemethyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-pyridin-4-ylpropanoate
SMILESCOC(=O)C[C@@H](c1ccncc1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
InChIInChI=1S/C24H19NO9/c1-33-18(30)9-13(11-4-6-25-7-5-11)19-16(28)10-17(29)20-21(31)22(32)23(34-24(19)20)12-2-3-14(26)15(27)8-12/h2-8,10,13,26-29,32H,9H2,1H3/t13-/m0/s1
InChIKeyZZSMYMPCTPYKQX-ZDUSSCGKSA-N
XLogP3.08
TPSA170.55 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-phenylpropanoate
CID 71825717
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate
CID 71826999
methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-fluorophenyl)propanoate
CID 97488886
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-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 (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate
CID 98885334
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
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

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-pyridin-4-ylpropanoate?
The IUPAC name of methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-pyridin-4-ylpropanoate (CID 97488541) is methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-pyridin-4-ylpropanoate.
What is the SMILES notation for methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-pyridin-4-ylpropanoate?
The canonical SMILES for methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-pyridin-4-ylpropanoate is COC(=O)C[C@@H](c1ccncc1)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-pyridin-4-ylpropanoate?
The InChIKey is ZZSMYMPCTPYKQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19NO9/c1-33-18(30)9-13(11-4-6-25-7-5-11)19-16(28)10-17(29)20-21(31)22(32)23(34-24(19)20)12-2-3-14(26)15(27)8-12/h2-8,10,13,26-29,32H,9H2,1H3/t13-/m0/s1.
What are the key properties of methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-pyridin-4-ylpropanoate?
methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-pyridin-4-ylpropanoate has a molecular weight of 465.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 5 hydrogen bond donors, and 10 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-pyridin-4-ylpropanoate is sourced from PubChem (CID 97488541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).