[(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate

C23H24O6 — CID 45479858

IUPAC[(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate
SMILESCC(=O)OC(C=C(C)C)C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIInChI=1S/C23H24O6/c1-14(2)11-17(28-16(4)24)12-15(3)7-9-27-23-18-5-6-22(25)29-21(18)13-20-19(23)8-10-26-20/h5-8,10-11,13,17H,9,12H2,1-4H3/b15-7+
InChIKeyMPAAHDIFIFKPLO-VIZOYTHASA-N
MW396.44 g/mol
LogP5.15
Rot. Bonds7

About [(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate

[(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate (PubChem CID 45479858) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate.

Molecular Properties

Compound Name[(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate
PubChem CID45479858
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name[(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate
SMILESCC(=O)OC(C=C(C)C)C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIInChI=1S/C23H24O6/c1-14(2)11-17(28-16(4)24)12-15(3)7-9-27-23-18-5-6-22(25)29-21(18)13-20-19(23)8-10-26-20/h5-8,10-11,13,17H,9,12H2,1-4H3/b15-7+
InChIKeyMPAAHDIFIFKPLO-VIZOYTHASA-N
XLogP5.15
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate with MolForge

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Related Compounds

4-[(2E,5S)-5-ethoxy-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
CID 162906112
4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
CID 162824890
4-(3,5,7-trimethylocta-2,6-dienoxy)furo[3,2-g]chromen-7-one
CID 162824889
(7-oxofuro[3,2-g]chromen-4-yl) acetate
CID 802311
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
4-[(Z)-but-2-enoxy]furo[3,2-g]chromen-7-one
CID 142092085
4-[(3E)-6-hydroxy-4,8-dimethylnona-3,7-dienyl]furo[3,2-g]chromen-7-one
CID 71307568
4-[7-[(1S)-1-ethoxyethoxy]-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one
CID 162995563
[3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate
CID 163077063
4-propoxyfuro[3,2-g]chromen-7-one
CID 86101667
[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate
CID 162940098

Frequently Asked Questions

What is the IUPAC name of [(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate?
The IUPAC name of [(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate (CID 45479858) is [(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate.
What is the SMILES notation for [(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate?
The canonical SMILES for [(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate is CC(=O)OC(C=C(C)C)C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12.
What is the InChIKey of [(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate?
The InChIKey is MPAAHDIFIFKPLO-VIZOYTHASA-N. The full InChI is InChI=1S/C23H24O6/c1-14(2)11-17(28-16(4)24)12-15(3)7-9-27-23-18-5-6-22(25)29-21(18)13-20-19(23)8-10-26-20/h5-8,10-11,13,17H,9,12H2,1-4H3/b15-7+.
What are the key properties of [(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate?
[(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate has a molecular weight of 396.44 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate is sourced from PubChem (CID 45479858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).