methyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

C34H30O9 — CID 98885126

IUPACmethyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
SMILESCOC(=O)C[C@H](c1cccc(OC)c1OCCc1ccccc1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C34H30O9/c1-40-25-15-9-14-22(33(25)42-17-16-20-10-5-3-6-11-20)23(18-27(36)41-2)28-30(37)32(39)31(38)29-24(35)19-26(43-34(28)29)21-12-7-4-8-13-21/h3-15,19,23,37-39H,16-18H2,1-2H3/t23-/m1/s1
InChIKeyHAHCOVJCZSVKSS-HSZRJFAPSA-N
MW582.61 g/mol
LogP5.90
Rot. Bonds10

About methyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

methyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (PubChem CID 98885126) has the molecular formula C34H30O9 and a molecular weight of 582.61 g/mol. Its IUPAC name is methyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
PubChem CID98885126
Molecular FormulaC34H30O9
Molecular Weight582.61 g/mol
Exact Mass582.19
IUPAC Namemethyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
SMILESCOC(=O)C[C@H](c1cccc(OC)c1OCCc1ccccc1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C34H30O9/c1-40-25-15-9-14-22(33(25)42-17-16-20-10-5-3-6-11-20)23(18-27(36)41-2)28-30(37)32(39)31(38)29-24(35)19-26(43-34(28)29)21-12-7-4-8-13-21/h3-15,19,23,37-39H,16-18H2,1-2H3/t23-/m1/s1
InChIKeyHAHCOVJCZSVKSS-HSZRJFAPSA-N
XLogP5.90
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 55.90
H-Bond Donors ≤ 53
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 (3R)-3-(2,3-dimethoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488874
methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488889
methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate
CID 97488332
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-[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-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 3-thiophen-3-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 75492147
methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 75492258
methyl (3R)-3-pyridin-3-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488572
methyl (3R)-3-(3,4-difluorophenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488210

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The IUPAC name of methyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (CID 98885126) is methyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The canonical SMILES for methyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is COC(=O)C[C@H](c1cccc(OC)c1OCCc1ccccc1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12.
What is the InChIKey of methyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The InChIKey is HAHCOVJCZSVKSS-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H30O9/c1-40-25-15-9-14-22(33(25)42-17-16-20-10-5-3-6-11-20)23(18-27(36)41-2)28-30(37)32(39)31(38)29-24(35)19-26(43-34(28)29)21-12-7-4-8-13-21/h3-15,19,23,37-39H,16-18H2,1-2H3/t23-/m1/s1.
What are the key properties of methyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
methyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate has a molecular weight of 582.61 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is sourced from PubChem (CID 98885126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).