[7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate

C21H24O6 — CID 54151159

IUPAC[7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate
SMILESCC(=O)Oc1c(O)c(=O)oc2cc(OCC=C(C)CCC=C(C)C)ccc12
InChIInChI=1S/C21H24O6/c1-13(2)6-5-7-14(3)10-11-25-16-8-9-17-18(12-16)27-21(24)19(23)20(17)26-15(4)22/h6,8-10,12,23H,5,7,11H2,1-4H3
InChIKeyOHVKMRUAUSJTDY-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.50
Rot. Bonds7

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

[7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate (PubChem CID 54151159) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is [7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate.

Molecular Properties

Compound Name[7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate
PubChem CID54151159
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate
SMILESCC(=O)Oc1c(O)c(=O)oc2cc(OCC=C(C)CCC=C(C)C)ccc12
InChIInChI=1S/C21H24O6/c1-13(2)6-5-7-14(3)10-11-25-16-8-9-17-18(12-16)27-21(24)19(23)20(17)26-15(4)22/h6,8-10,12,23H,5,7,11H2,1-4H3
InChIKeyOHVKMRUAUSJTDY-UHFFFAOYSA-N
XLogP4.50
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one
CID 19929034
[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate
CID 19928824
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151
7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one
CID 54370858
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-propan-2-yloxychromen-2-one
CID 54690511
[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929210
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one
CID 54690482
3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one
CID 54738951
[4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate
CID 54443378
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one
CID 19929896
[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
CID 19929412
4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one
CID 54459548

Frequently Asked Questions

What is the IUPAC name of [7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate?
The IUPAC name of [7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate (CID 54151159) is [7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate.
What is the SMILES notation for [7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate?
The canonical SMILES for [7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate is CC(=O)Oc1c(O)c(=O)oc2cc(OCC=C(C)CCC=C(C)C)ccc12.
What is the InChIKey of [7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate?
The InChIKey is OHVKMRUAUSJTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-13(2)6-5-7-14(3)10-11-25-16-8-9-17-18(12-16)27-21(24)19(23)20(17)26-15(4)22/h6,8-10,12,23H,5,7,11H2,1-4H3.
What are the key properties of [7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate?
[7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate has a molecular weight of 372.42 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate is sourced from PubChem (CID 54151159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).