5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one

C20H18O5 — CID 54370756

IUPAC5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one
SMILESCOc1c([C@@H](CC(C)=O)c2ccccc2)c(=O)oc2cccc(O)c12
InChIInChI=1S/C20H18O5/c1-12(21)11-14(13-7-4-3-5-8-13)17-19(24-2)18-15(22)9-6-10-16(18)25-20(17)23/h3-10,14,22H,11H2,1-2H3/t14-/m0/s1
InChIKeyUTALIORASSANJT-AWEZNQCLSA-N
MW338.36 g/mol
LogP3.62
Rot. Bonds5

About 5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one

5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one (PubChem CID 54370756) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one.

Molecular Properties

Compound Name5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one
PubChem CID54370756
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one
SMILESCOc1c([C@@H](CC(C)=O)c2ccccc2)c(=O)oc2cccc(O)c12
InChIInChI=1S/C20H18O5/c1-12(21)11-14(13-7-4-3-5-8-13)17-19(24-2)18-15(22)9-6-10-16(18)25-20(17)23/h3-10,14,22H,11H2,1-2H3/t14-/m0/s1
InChIKeyUTALIORASSANJT-AWEZNQCLSA-N
XLogP3.62
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one?
The IUPAC name of 5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one (CID 54370756) is 5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one.
What is the SMILES notation for 5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one?
The canonical SMILES for 5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one is COc1c([C@@H](CC(C)=O)c2ccccc2)c(=O)oc2cccc(O)c12.
What is the InChIKey of 5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one?
The InChIKey is UTALIORASSANJT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18O5/c1-12(21)11-14(13-7-4-3-5-8-13)17-19(24-2)18-15(22)9-6-10-16(18)25-20(17)23/h3-10,14,22H,11H2,1-2H3/t14-/m0/s1.
What are the key properties of 5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one?
5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one has a molecular weight of 338.36 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one is sourced from PubChem (CID 54370756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).