(2R)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-6,8-dihydroxy-2,3-dihydrochromen-4-one

C25H28O6 — CID 66839861

About (2R)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-6,8-dihydroxy-2,3-dihydrochromen-4-one

(2R)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-6,8-dihydroxy-2,3-dihydrochromen-4-one (PubChem CID 66839861) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is (2R)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-6,8-dihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2R)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-6,8-dihydroxy-2,3-dihydrochromen-4-one
• PubChem CID: 66839861
• Molecular Formula: C25H28O6
• Molecular Weight: 424.49 g/mol
• Exact Mass: 424.19
• IUPAC Name: (2R)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-6,8-dihydroxy-2,3-dihydrochromen-4-one
• SMILES: CC(C)=CCC/C(C)=C/Cc1c([C@H]2CC(=O)c3cc(O)cc(O)c3O2)ccc(O)c1O
• InChI: InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-18-17(9-10-20(27)24(18)30)23-13-21(28)19-11-16(26)12-22(29)25(19)31-23/h5,7,9-12,23,26-27,29-30H,4,6,8,13H2,1-3H3/b15-7+/t23-/m1/s1
• InChIKey: QNBIWTVJSUVMPM-RGPRSXKESA-N
• XLogP: 5.45
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.49
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-6,8-dihydroxy-2,3-dihydrochromen-4-one (CID 66839861) is (2R)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-6,8-dihydroxy-2,3-dihydrochromen-4-one.

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

The canonical SMILES for (2R)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-6,8-dihydroxy-2,3-dihydrochromen-4-one is CC(C)=CCC/C(C)=C/Cc1c([C@H]2CC(=O)c3cc(O)cc(O)c3O2)ccc(O)c1O.

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

The InChIKey is QNBIWTVJSUVMPM-RGPRSXKESA-N. The full InChI is InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-18-17(9-10-20(27)24(18)30)23-13-21(28)19-11-16(26)12-22(29)25(19)31-23/h5,7,9-12,23,26-27,29-30H,4,6,8,13H2,1-3H3/b15-7+/t23-/m1/s1.

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

(2R)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-6,8-dihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 424.49 g/mol, XLogP of 5.45, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-6,8-dihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 66839861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).