(2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

C26H30O5 — CID 101480805

About (2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

(2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 101480805) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is (2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
• PubChem CID: 101480805
• Molecular Formula: C26H30O5
• Molecular Weight: 422.52 g/mol
• Exact Mass: 422.21
• IUPAC Name: (2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
• SMILES: COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c(C/C=C(\C)CCC=C(C)C)c3O2)cc1
• InChI: InChI=1S/C26H30O5/c1-16(2)6-5-7-17(3)8-13-20-21(27)14-22(28)25-23(29)15-24(31-26(20)25)18-9-11-19(30-4)12-10-18/h6,8-12,14,24,27-28H,5,7,13,15H2,1-4H3/b17-8+/t24-/m0/s1
• InChIKey: QCPWUZAGZXPQEF-FZRLKEFVSA-N
• XLogP: 6.05
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.52
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?

The IUPAC name of (2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 101480805) is (2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?

The canonical SMILES for (2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c(C/C=C(\C)CCC=C(C)C)c3O2)cc1.

What is the InChIKey of (2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?

The InChIKey is QCPWUZAGZXPQEF-FZRLKEFVSA-N. The full InChI is InChI=1S/C26H30O5/c1-16(2)6-5-7-17(3)8-13-20-21(27)14-22(28)25-23(29)15-24(31-26(20)25)18-9-11-19(30-4)12-10-18/h6,8-12,14,24,27-28H,5,7,13,15H2,1-4H3/b17-8+/t24-/m0/s1.

What are the key properties of (2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?

(2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 422.52 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 101480805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).