7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one

C21H28O5 — CID 129316808

IUPAC7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one
SMILESCCOC(C)(C)C(O)CCC(C)=CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C21H28O5/c1-5-25-21(3,4)19(22)10-6-15(2)12-13-24-17-9-7-16-8-11-20(23)26-18(16)14-17/h7-9,11-12,14,19,22H,5-6,10,13H2,1-4H3
InChIKeyFEQHBHHTIGJGNR-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.07
Rot. Bonds9

About 7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one

7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one (PubChem CID 129316808) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is 7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one.

Molecular Properties

Compound Name7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one
PubChem CID129316808
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one
SMILESCCOC(C)(C)C(O)CCC(C)=CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C21H28O5/c1-5-25-21(3,4)19(22)10-6-15(2)12-13-24-17-9-7-16-8-11-20(23)26-18(16)14-17/h7-9,11-12,14,19,22H,5-6,10,13H2,1-4H3
InChIKeyFEQHBHHTIGJGNR-UHFFFAOYSA-N
XLogP4.07
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one
CID 162810605
7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one
CID 163000554
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one
CID 125416430
7-[(8R)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 163036218
7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 162860604
7-(5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)chromen-2-one
CID 73081509
7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one
CID 163077260
7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one
CID 163077261
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
4-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one
CID 53316972
4-(6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy)furo[3,2-g]chromen-7-one
CID 73045698

Frequently Asked Questions

What is the IUPAC name of 7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one?
The IUPAC name of 7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one (CID 129316808) is 7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one.
What is the SMILES notation for 7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one?
The canonical SMILES for 7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one is CCOC(C)(C)C(O)CCC(C)=CCOc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one?
The InChIKey is FEQHBHHTIGJGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5/c1-5-25-21(3,4)19(22)10-6-15(2)12-13-24-17-9-7-16-8-11-20(23)26-18(16)14-17/h7-9,11-12,14,19,22H,5-6,10,13H2,1-4H3.
What are the key properties of 7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one?
7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one has a molecular weight of 360.45 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one is sourced from PubChem (CID 129316808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).