methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate

C26H22O8 — CID 97425633

IUPACmethyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C26H22O8/c1-32-22-10-15(8-9-17(22)27)16(11-23(31)33-2)24-18(28)12-19(29)25-20(30)13-21(34-26(24)25)14-6-4-3-5-7-14/h3-10,12-13,16,27-29H,11H2,1-2H3/t16-/m0/s1
InChIKeyMDUIGXDVWYRFLK-INIZCTEOSA-N
MW462.45 g/mol
LogP4.28
Rot. Bonds6

About methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate

methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate (PubChem CID 97425633) has the molecular formula C26H22O8 and a molecular weight of 462.45 g/mol. Its IUPAC name is methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
PubChem CID97425633
Molecular FormulaC26H22O8
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC Namemethyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C26H22O8/c1-32-22-10-15(8-9-17(22)27)16(11-23(31)33-2)24-18(28)12-19(29)25-20(30)13-21(34-26(24)25)14-6-4-3-5-7-14/h3-10,12-13,16,27-29H,11H2,1-2H3/t16-/m0/s1
InChIKeyMDUIGXDVWYRFLK-INIZCTEOSA-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

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Related Compounds

methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 97424497
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate
CID 97425168
methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate
CID 97425368
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate
CID 97424617
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97424441
5,7-dihydroxy-8-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 97424683
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(5-phenylfuran-2-yl)propanoate
CID 97424607
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488937
methyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 71828248
methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488005
8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one
CID 110206872
methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 75491566

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate (CID 97425633) is methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate is COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12.
What is the InChIKey of methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate?
The InChIKey is MDUIGXDVWYRFLK-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22O8/c1-32-22-10-15(8-9-17(22)27)16(11-23(31)33-2)24-18(28)12-19(29)25-20(30)13-21(34-26(24)25)14-6-4-3-5-7-14/h3-10,12-13,16,27-29H,11H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate?
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)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 (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 97425633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).