methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate

C28H26O7 — CID 97424715

IUPACmethyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12
InChIInChI=1S/C28H26O7/c1-16(2)35-20-10-6-17(7-11-20)22(14-25(31)33-3)26-24(30)13-12-21-27(32)23(15-34-28(21)26)18-4-8-19(29)9-5-18/h4-13,15-16,22,29-30H,14H2,1-3H3/t22-/m1/s1
InChIKeyBTPYOHFZTIODJL-JOCHJYFZSA-N
MW474.51 g/mol
LogP5.35
Rot. Bonds7

About methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate

methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate (PubChem CID 97424715) has the molecular formula C28H26O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate
PubChem CID97424715
Molecular FormulaC28H26O7
Molecular Weight474.51 g/mol
Exact Mass474.17
IUPAC Namemethyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12
InChIInChI=1S/C28H26O7/c1-16(2)35-20-10-6-17(7-11-20)22(14-25(31)33-3)26-24(30)13-12-21-27(32)23(15-34-28(21)26)18-4-8-19(29)9-5-18/h4-13,15-16,22,29-30H,14H2,1-3H3/t22-/m1/s1
InChIKeyBTPYOHFZTIODJL-JOCHJYFZSA-N
XLogP5.35
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
CID 97425392
methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
CID 97424866
methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate
CID 97424179
methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate
CID 97045720
3-(4-hydroxyphenyl)-10-(4-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 75491285
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate
CID 71826999
7-hydroxy-3-(4-hydroxyphenyl)-8-prop-2-enoxychromen-4-one
CID 10968910
methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96558771
(3R)-3-[3-(2-fluorophenyl)-7-hydroxy-4-oxochromen-8-yl]-3-pyridin-3-ylpropanoic acid
CID 125122374
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate
CID 158879898

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate?
The IUPAC name of methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate (CID 97424715) is methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate is COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12.
What is the InChIKey of methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate?
The InChIKey is BTPYOHFZTIODJL-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H26O7/c1-16(2)35-20-10-6-17(7-11-20)22(14-25(31)33-3)26-24(30)13-12-21-27(32)23(15-34-28(21)26)18-4-8-19(29)9-5-18/h4-13,15-16,22,29-30H,14H2,1-3H3/t22-/m1/s1.
What are the key properties of methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate?
methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate has a molecular weight of 474.51 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate is sourced from PubChem (CID 97424715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).