5-methyl-4-[2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one

C20H22O4 — CID 163015441

IUPAC5-methyl-4-[2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one
SMILESCC(C)=C[C@H]1CC(=CCOc2cc(=O)oc3cccc(C)c23)CO1
InChIInChI=1S/C20H22O4/c1-13(2)9-16-10-15(12-23-16)7-8-22-18-11-19(21)24-17-6-4-5-14(3)20(17)18/h4-7,9,11,16H,8,10,12H2,1-3H3/t16-/m0/s1
InChIKeyQYSKIBOKWALCSP-INIZCTEOSA-N
MW326.39 g/mol
LogP4.16
Rot. Bonds4

About 5-methyl-4-[2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one

5-methyl-4-[2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one (PubChem CID 163015441) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 5-methyl-4-[2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one.

Molecular Properties

Compound Name5-methyl-4-[2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one
PubChem CID163015441
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name5-methyl-4-[2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one
SMILESCC(C)=C[C@H]1CC(=CCOc2cc(=O)oc3cccc(C)c23)CO1
InChIInChI=1S/C20H22O4/c1-13(2)9-16-10-15(12-23-16)7-8-22-18-11-19(21)24-17-6-4-5-14(3)20(17)18/h4-7,9,11,16H,8,10,12H2,1-3H3/t16-/m0/s1
InChIKeyQYSKIBOKWALCSP-INIZCTEOSA-N
XLogP4.16
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy)-5-methylchromen-2-one
CID 163029108
4-[(4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one
CID 163029111
6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal
CID 163023705
4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one
CID 163186576
4-[6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one
CID 162903063
4,5-diethoxychromen-2-one
CID 90255780
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide
CID 24859045
4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
CID 15714372
5-methoxy-4-methylchromen-2-one
CID 11286956
4-[(E)-but-2-enoxy]chromen-2-one
CID 14904180
5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one
CID 4972083
1-hydroxy-8-methylisochromen-3-one
CID 91091746

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one?
The IUPAC name of 5-methyl-4-[2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one (CID 163015441) is 5-methyl-4-[2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one.
What is the SMILES notation for 5-methyl-4-[2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one?
The canonical SMILES for 5-methyl-4-[2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one is CC(C)=C[C@H]1CC(=CCOc2cc(=O)oc3cccc(C)c23)CO1.
What is the InChIKey of 5-methyl-4-[2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one?
The InChIKey is QYSKIBOKWALCSP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22O4/c1-13(2)9-16-10-15(12-23-16)7-8-22-18-11-19(21)24-17-6-4-5-14(3)20(17)18/h4-7,9,11,16H,8,10,12H2,1-3H3/t16-/m0/s1.
What are the key properties of 5-methyl-4-[2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one?
5-methyl-4-[2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one has a molecular weight of 326.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one is sourced from PubChem (CID 163015441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).