methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

C26H22O9 — CID 97488005

IUPACmethyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C26H22O9/c1-33-18-9-8-14(10-16(18)27)15(11-20(29)34-2)21-23(30)25(32)24(31)22-17(28)12-19(35-26(21)22)13-6-4-3-5-7-13/h3-10,12,15,27,30-32H,11H2,1-2H3/t15-/m1/s1
InChIKeyXNSFJGCTDFIGNW-OAHLLOKOSA-N
MW478.45 g/mol
LogP3.99
Rot. Bonds6

About methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (PubChem CID 97488005) has the molecular formula C26H22O9 and a molecular weight of 478.45 g/mol. Its IUPAC name is methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
PubChem CID97488005
Molecular FormulaC26H22O9
Molecular Weight478.45 g/mol
Exact Mass478.13
IUPAC Namemethyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C26H22O9/c1-33-18-9-8-14(10-16(18)27)15(11-20(29)34-2)21-23(30)25(32)24(31)22-17(28)12-19(35-26(21)22)13-6-4-3-5-7-13/h3-10,12,15,27,30-32H,11H2,1-2H3/t15-/m1/s1
InChIKeyXNSFJGCTDFIGNW-OAHLLOKOSA-N
XLogP3.99
TPSA146.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 (3S)-3-(3,4-dimethoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488937
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 97424497
methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 75491566
methyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 98885665
methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488889
5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 91637298
methyl (3R)-3-(3,4-difluorophenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488210
methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate
CID 97488332
methyl (3R)-3-pyridin-4-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488872
methyl 3-thiophen-3-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 75492147
methyl (3R)-3-(2,3-dimethoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488874
methyl (3R)-3-pyridin-3-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488572

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The IUPAC name of methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (CID 97488005) is methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The canonical SMILES for methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12.
What is the InChIKey of methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The InChIKey is XNSFJGCTDFIGNW-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H22O9/c1-33-18-9-8-14(10-16(18)27)15(11-20(29)34-2)21-23(30)25(32)24(31)22-17(28)12-19(35-26(21)22)13-6-4-3-5-7-13/h3-10,12,15,27,30-32H,11H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate has a molecular weight of 478.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is sourced from PubChem (CID 97488005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).