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

C26H22O8 — CID 97488889

IUPACmethyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
SMILESCOC(=O)C[C@H](c1ccccc1OC)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C26H22O8/c1-32-18-11-7-6-10-15(18)16(12-20(28)33-2)21-23(29)25(31)24(30)22-17(27)13-19(34-26(21)22)14-8-4-3-5-9-14/h3-11,13,16,29-31H,12H2,1-2H3/t16-/m1/s1
InChIKeyZBBBEYSVHPWXAR-MRXNPFEDSA-N
MW462.45 g/mol
LogP4.28
Rot. Bonds6

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

methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (PubChem CID 97488889) has the molecular formula C26H22O8 and a molecular weight of 462.45 g/mol. Its IUPAC name is methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
PubChem CID97488889
Molecular FormulaC26H22O8
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC Namemethyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
SMILESCOC(=O)C[C@H](c1ccccc1OC)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C26H22O8/c1-32-18-11-7-6-10-15(18)16(12-20(28)33-2)21-23(29)25(31)24(30)22-17(27)13-19(34-26(21)22)14-8-4-3-5-9-14/h3-11,13,16,29-31H,12H2,1-2H3/t16-/m1/s1
InChIKeyZBBBEYSVHPWXAR-MRXNPFEDSA-N
XLogP4.28
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 (3R)-3-(2,3-dimethoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488874
methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate
CID 97488332
methyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 98885126
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488937
methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488005
methyl (3R)-3-pyridin-4-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488872
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 3-thiophen-3-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 75492147
methyl (3R)-3-(3,4-difluorophenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488210
methyl (3R)-3-pyridin-3-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488572
methyl 5-methyl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)hexanoate
CID 75491051

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The IUPAC name of methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (CID 97488889) is methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The canonical SMILES for methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is COC(=O)C[C@H](c1ccccc1OC)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12.
What is the InChIKey of methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The InChIKey is ZBBBEYSVHPWXAR-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H22O8/c1-32-18-11-7-6-10-15(18)16(12-20(28)33-2)21-23(29)25(31)24(30)22-17(27)13-19(34-26(21)22)14-8-4-3-5-9-14/h3-11,13,16,29-31H,12H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate has a molecular weight of 462.45 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is sourced from PubChem (CID 97488889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).