methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate

C20H18O7 — CID 124879464

IUPACmethyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1oc2ccccc2c(=O)c1O
InChIInChI=1S/C20H18O7/c1-25-16-9-11(7-8-14(16)21)13(10-17(22)26-2)20-19(24)18(23)12-5-3-4-6-15(12)27-20/h3-9,13,21,24H,10H2,1-2H3/t13-/m0/s1
InChIKeyTUUFGXFEYRBKRK-ZDUSSCGKSA-N
MW370.36 g/mol
LogP2.91
Rot. Bonds5

About methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate

methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate (PubChem CID 124879464) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate
PubChem CID124879464
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Namemethyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1oc2ccccc2c(=O)c1O
InChIInChI=1S/C20H18O7/c1-25-16-9-11(7-8-14(16)21)13(10-17(22)26-2)20-19(24)18(23)12-5-3-4-6-15(12)27-20/h3-9,13,21,24H,10H2,1-2H3/t13-/m0/s1
InChIKeyTUUFGXFEYRBKRK-ZDUSSCGKSA-N
XLogP2.91
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate
CID 124879262
methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 124878236
methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
CID 110207568
methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate
CID 124879530
methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71826169
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 99984388
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 125429006
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 97425633
methyl (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557163
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 97425425
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97424030
methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97424031

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate?
The IUPAC name of methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate (CID 124879464) is methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate?
The canonical SMILES for methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate is COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1oc2ccccc2c(=O)c1O.
What is the InChIKey of methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate?
The InChIKey is TUUFGXFEYRBKRK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18O7/c1-25-16-9-11(7-8-14(16)21)13(10-17(22)26-2)20-19(24)18(23)12-5-3-4-6-15(12)27-20/h3-9,13,21,24H,10H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate?
methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate has a molecular weight of 370.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate is sourced from PubChem (CID 124879464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).