6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one

C26H30O5 — CID 122527107

IUPAC6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(C)c(O)c1)O2
InChIInChI=1S/C26H30O5/c1-15(2)6-5-7-16(3)8-11-19-21(28)13-24-25(26(19)30)22(29)14-23(31-24)18-10-9-17(4)20(27)12-18/h6,8-10,12-13,23,27-28,30H,5,7,11,14H2,1-4H3/b16-8+
InChIKeyYHVPDSAAVKGHCW-LZYBPNLTSA-N
MW422.52 g/mol
LogP6.05
Rot. Bonds6

About 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one

6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one (PubChem CID 122527107) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one
PubChem CID122527107
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(C)c(O)c1)O2
InChIInChI=1S/C26H30O5/c1-15(2)6-5-7-16(3)8-11-19-21(28)13-24-25(26(19)30)22(29)14-23(31-24)18-10-9-17(4)20(27)12-18/h6,8-10,12-13,23,27-28,30H,5,7,11,14H2,1-4H3/b16-8+
InChIKeyYHVPDSAAVKGHCW-LZYBPNLTSA-N
XLogP6.05
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one (CID 122527107) is 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one is CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(C)c(O)c1)O2.
What is the InChIKey of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is YHVPDSAAVKGHCW-LZYBPNLTSA-N. The full InChI is InChI=1S/C26H30O5/c1-15(2)6-5-7-16(3)8-11-19-21(28)13-24-25(26(19)30)22(29)14-23(31-24)18-10-9-17(4)20(27)12-18/h6,8-10,12-13,23,27-28,30H,5,7,11,14H2,1-4H3/b16-8+.
What are the key properties of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one?
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 422.52 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 122527107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).