4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one

C20H24O4 — CID 163057208

IUPAC4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one
SMILESCC(C)=CC[C@@H](O)/C(C)=C/COc1cc(=O)oc2cccc(C)c12
InChIInChI=1S/C20H24O4/c1-13(2)8-9-16(21)14(3)10-11-23-18-12-19(22)24-17-7-5-6-15(4)20(17)18/h5-8,10,12,16,21H,9,11H2,1-4H3/b14-10+/t16-/m1/s1
InChIKeyXIQXQZGEDPETFJ-HFQYIWAZSA-N
MW328.41 g/mol
LogP4.14
Rot. Bonds6

About 4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one

4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one (PubChem CID 163057208) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one.

Molecular Properties

Compound Name4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one
PubChem CID163057208
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one
SMILESCC(C)=CC[C@@H](O)/C(C)=C/COc1cc(=O)oc2cccc(C)c12
InChIInChI=1S/C20H24O4/c1-13(2)8-9-16(21)14(3)10-11-23-18-12-19(22)24-17-7-5-6-15(4)20(17)18/h5-8,10,12,16,21H,9,11H2,1-4H3/b14-10+/t16-/m1/s1
InChIKeyXIQXQZGEDPETFJ-HFQYIWAZSA-N
XLogP4.14
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one?
The IUPAC name of 4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one (CID 163057208) is 4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one.
What is the SMILES notation for 4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one?
The canonical SMILES for 4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one is CC(C)=CC[C@@H](O)/C(C)=C/COc1cc(=O)oc2cccc(C)c12.
What is the InChIKey of 4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one?
The InChIKey is XIQXQZGEDPETFJ-HFQYIWAZSA-N. The full InChI is InChI=1S/C20H24O4/c1-13(2)8-9-16(21)14(3)10-11-23-18-12-19(22)24-17-7-5-6-15(4)20(17)18/h5-8,10,12,16,21H,9,11H2,1-4H3/b14-10+/t16-/m1/s1.
What are the key properties of 4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one?
4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one has a molecular weight of 328.41 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one is sourced from PubChem (CID 163057208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).