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

C19H16O6 — CID 124878236

IUPACmethyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(O)cc1)c1oc2ccccc2c(=O)c1O
InChIInChI=1S/C19H16O6/c1-24-16(21)10-14(11-6-8-12(20)9-7-11)19-18(23)17(22)13-4-2-3-5-15(13)25-19/h2-9,14,20,23H,10H2,1H3/t14-/m0/s1
InChIKeyKIVKIDBFKKVFPV-AWEZNQCLSA-N
MW340.33 g/mol
LogP2.90
Rot. Bonds4

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

methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate (PubChem CID 124878236) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate
PubChem CID124878236
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Namemethyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(O)cc1)c1oc2ccccc2c(=O)c1O
InChIInChI=1S/C19H16O6/c1-24-16(21)10-14(11-6-8-12(20)9-7-11)19-18(23)17(22)13-4-2-3-5-15(13)25-19/h2-9,14,20,23H,10H2,1H3/t14-/m0/s1
InChIKeyKIVKIDBFKKVFPV-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

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Related Compounds

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methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
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methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate
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methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
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methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 99984388
methyl (3R)-3-[6-[(2-chlorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
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sodium 3-[1-(4-hydroxyphenyl)-3-oxobutyl]-4-oxochromen-2-olate
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methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
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methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
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methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate (CID 124878236) is methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate is COC(=O)C[C@@H](c1ccc(O)cc1)c1oc2ccccc2c(=O)c1O.
What is the InChIKey of methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate?
The InChIKey is KIVKIDBFKKVFPV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16O6/c1-24-16(21)10-14(11-6-8-12(20)9-7-11)19-18(23)17(22)13-4-2-3-5-15(13)25-19/h2-9,14,20,23H,10H2,1H3/t14-/m0/s1.
What are the key properties of methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate?
methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-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-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 124878236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).