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

C19H16O6 — CID 99984388

IUPACmethyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1cccc(O)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H16O6/c1-24-16(21)10-14(11-5-4-6-12(20)9-11)17-18(22)13-7-2-3-8-15(13)25-19(17)23/h2-9,14,20,22H,10H2,1H3/t14-/m0/s1
InChIKeyHRVZLIHRIGJUET-AWEZNQCLSA-N
MW340.33 g/mol
LogP2.90
Rot. Bonds4

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

methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate (PubChem CID 99984388) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
PubChem CID99984388
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Namemethyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1cccc(O)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H16O6/c1-24-16(21)10-14(11-5-4-6-12(20)9-11)17-18(22)13-7-2-3-8-15(13)25-19(17)23/h2-9,14,20,22H,10H2,1H3/t14-/m0/s1
InChIKeyHRVZLIHRIGJUET-AWEZNQCLSA-N
XLogP2.90
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
CID 99993083
methyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
CID 99992945
methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate
CID 97423901
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate
CID 54735870
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97423688
sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)
CID 126465817
methyl (3S)-3-(3-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557762

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate (CID 99984388) is methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate is COC(=O)C[C@@H](c1cccc(O)c1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate?
The InChIKey is HRVZLIHRIGJUET-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16O6/c1-24-16(21)10-14(11-5-4-6-12(20)9-11)17-18(22)13-7-2-3-8-15(13)25-19(17)23/h2-9,14,20,22H,10H2,1H3/t14-/m0/s1.
What are the key properties of methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate?
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate has a molecular weight of 340.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate is sourced from PubChem (CID 99984388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).