methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate

C14H14O5 — CID 71681617

IUPACmethyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
SMILESCOC(=O)C[C@@H](C)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C14H14O5/c1-8(7-11(15)18-2)12-13(16)9-5-3-4-6-10(9)19-14(12)17/h3-6,8,16H,7H2,1-2H3/t8-/m1/s1
InChIKeyULJJXUMVXKYDBK-MRVPVSSYSA-N
MW262.26 g/mol
LogP2.17
Rot. Bonds3

About methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate

methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate (PubChem CID 71681617) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
PubChem CID71681617
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Namemethyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
SMILESCOC(=O)C[C@@H](C)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C14H14O5/c1-8(7-11(15)18-2)12-13(16)9-5-3-4-6-10(9)19-14(12)17/h3-6,8,16H,7H2,1-2H3/t8-/m1/s1
InChIKeyULJJXUMVXKYDBK-MRVPVSSYSA-N
XLogP2.17
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 99984388
4-hydroxy-3-(4-phenylpent-4-en-2-yl)chromen-2-one
CID 71329411
4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one
CID 102418785
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
CID 99993083
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
methyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
CID 99992945
4-(4-hydroxy-2-oxochromen-3-yl)pentanal
CID 172677921
4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one
CID 135015440
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate
CID 99992519
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
dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate
CID 54735870

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate?
The IUPAC name of methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate (CID 71681617) is methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate.
What is the SMILES notation for methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate?
The canonical SMILES for methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate is COC(=O)C[C@@H](C)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate?
The InChIKey is ULJJXUMVXKYDBK-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H14O5/c1-8(7-11(15)18-2)12-13(16)9-5-3-4-6-10(9)19-14(12)17/h3-6,8,16H,7H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate?
methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate has a molecular weight of 262.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate is sourced from PubChem (CID 71681617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).