methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate

C26H20O8 — CID 97424866

IUPACmethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
SMILESCOC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12
InChIInChI=1S/C26H20O8/c1-31-23(29)11-18(15-4-9-21-22(10-15)34-13-33-21)24-20(28)8-7-17-25(30)19(12-32-26(17)24)14-2-5-16(27)6-3-14/h2-10,12,18,27-28H,11,13H2,1H3/t18-/m1/s1
InChIKeyRFJHHZKIXDNIHQ-GOSISDBHSA-N
MW460.44 g/mol
LogP4.29
Rot. Bonds5

About methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate

methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate (PubChem CID 97424866) has the molecular formula C26H20O8 and a molecular weight of 460.44 g/mol. Its IUPAC name is methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
PubChem CID97424866
Molecular FormulaC26H20O8
Molecular Weight460.44 g/mol
Exact Mass460.12
IUPAC Namemethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
SMILESCOC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12
InChIInChI=1S/C26H20O8/c1-31-23(29)11-18(15-4-9-21-22(10-15)34-13-33-21)24-20(28)8-7-17-25(30)19(12-32-26(17)24)14-2-5-16(27)6-3-14/h2-10,12,18,27-28H,11,13H2,1H3/t18-/m1/s1
InChIKeyRFJHHZKIXDNIHQ-GOSISDBHSA-N
XLogP4.29
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
CID 97425392
methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate
CID 97424024
methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate
CID 71826380
methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate
CID 97424715
methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate
CID 97424179
methyl 3-(1,3-benzodioxol-5-yl)-3-[4-[1-(1,3-benzodioxol-5-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 102564684
methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate
CID 97045720
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
CID 99993083
methyl 3-(1,3-benzodioxol-5-yl)-3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]propanoate
CID 162952850
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97424441
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 99998061
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate
CID 71826999

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate?
The IUPAC name of methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate (CID 97424866) is methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate.
What is the SMILES notation for methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate?
The canonical SMILES for methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate is COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12.
What is the InChIKey of methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate?
The InChIKey is RFJHHZKIXDNIHQ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H20O8/c1-31-23(29)11-18(15-4-9-21-22(10-15)34-13-33-21)24-20(28)8-7-17-25(30)19(12-32-26(17)24)14-2-5-16(27)6-3-14/h2-10,12,18,27-28H,11,13H2,1H3/t18-/m1/s1.
What are the key properties of methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate?
methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate has a molecular weight of 460.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate is sourced from PubChem (CID 97424866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).