[4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate

C27H28O6 — CID 54443378

IUPAC[4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate
SMILESCOc1ccc2c(OCC=C(C)CCC=C(C)C)c(OC(=O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C27H28O6/c1-18(2)9-8-10-19(3)15-16-31-24-22-14-13-21(30-4)17-23(22)32-27(29)25(24)33-26(28)20-11-6-5-7-12-20/h5-7,9,11-15,17H,8,10,16H2,1-4H3
InChIKeyWPSMKMKKGPAWHF-UHFFFAOYSA-N
MW448.52 g/mol
LogP6.09
Rot. Bonds9

About [4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate

[4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate (PubChem CID 54443378) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is [4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate.

Molecular Properties

Compound Name[4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate
PubChem CID54443378
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name[4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate
SMILESCOc1ccc2c(OCC=C(C)CCC=C(C)C)c(OC(=O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C27H28O6/c1-18(2)9-8-10-19(3)15-16-31-24-22-14-13-21(30-4)17-23(22)32-27(29)25(24)33-26(28)20-11-6-5-7-12-20/h5-7,9,11-15,17H,8,10,16H2,1-4H3
InChIKeyWPSMKMKKGPAWHF-UHFFFAOYSA-N
XLogP6.09
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 56.09
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 [4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
CID 19929412
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-7-methoxychromen-2-one
CID 19929733
[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate
CID 19928824
4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one
CID 54459548
7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one
CID 54370858
[7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate
CID 54151159
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one
CID 19929896
[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929210
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-propan-2-yloxychromen-2-one
CID 54690511
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate
CID 54476500
[4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
CID 19929300

Frequently Asked Questions

What is the IUPAC name of [4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate?
The IUPAC name of [4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate (CID 54443378) is [4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate.
What is the SMILES notation for [4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate?
The canonical SMILES for [4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate is COc1ccc2c(OCC=C(C)CCC=C(C)C)c(OC(=O)c3ccccc3)c(=O)oc2c1.
What is the InChIKey of [4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate?
The InChIKey is WPSMKMKKGPAWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6/c1-18(2)9-8-10-19(3)15-16-31-24-22-14-13-21(30-4)17-23(22)32-27(29)25(24)33-26(28)20-11-6-5-7-12-20/h5-7,9,11-15,17H,8,10,16H2,1-4H3.
What are the key properties of [4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate?
[4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate has a molecular weight of 448.52 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate is sourced from PubChem (CID 54443378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).