4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one

C22H24O4 — CID 162824890

IUPAC4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
SMILESCC(C)=C[C@@H](C)C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIInChI=1S/C22H24O4/c1-14(2)11-16(4)12-15(3)7-9-25-22-17-5-6-21(23)26-20(17)13-19-18(22)8-10-24-19/h5-8,10-11,13,16H,9,12H2,1-4H3/b15-7+/t16-/m1/s1
InChIKeyJBZAHTJTVMZHDQ-UBYXTUIOSA-N
MW352.43 g/mol
LogP5.86
Rot. Bonds6

About 4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one

4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one (PubChem CID 162824890) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
PubChem CID162824890
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
SMILESCC(C)=C[C@@H](C)C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIInChI=1S/C22H24O4/c1-14(2)11-16(4)12-15(3)7-9-25-22-17-5-6-21(23)26-20(17)13-19-18(22)8-10-24-19/h5-8,10-11,13,16H,9,12H2,1-4H3/b15-7+/t16-/m1/s1
InChIKeyJBZAHTJTVMZHDQ-UBYXTUIOSA-N
XLogP5.86
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.86
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-(3,5,7-trimethylocta-2,6-dienoxy)furo[3,2-g]chromen-7-one
CID 162824889
[(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate
CID 45479858
4-[(2E,5S)-5-ethoxy-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
CID 162906112
4-(6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy)furo[3,2-g]chromen-7-one
CID 73045698
4-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one
CID 53316972
4-[(Z)-but-2-enoxy]furo[3,2-g]chromen-7-one
CID 142092085
4-[7-[(1S)-1-ethoxyethoxy]-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one
CID 162995563
4-[(3E)-6-hydroxy-4,8-dimethylnona-3,7-dienyl]furo[3,2-g]chromen-7-one
CID 71307568
4-propoxyfuro[3,2-g]chromen-7-one
CID 86101667
(7-oxofuro[3,2-g]chromen-4-yl) acetate
CID 802311
7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 177433306
[3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate
CID 163077063

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one?
The IUPAC name of 4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one (CID 162824890) is 4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one?
The canonical SMILES for 4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one is CC(C)=C[C@@H](C)C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12.
What is the InChIKey of 4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one?
The InChIKey is JBZAHTJTVMZHDQ-UBYXTUIOSA-N. The full InChI is InChI=1S/C22H24O4/c1-14(2)11-16(4)12-15(3)7-9-25-22-17-5-6-21(23)26-20(17)13-19-18(22)8-10-24-19/h5-8,10-11,13,16H,9,12H2,1-4H3/b15-7+/t16-/m1/s1.
What are the key properties of 4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one?
4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one has a molecular weight of 352.43 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 162824890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).