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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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).