(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one

C25H28O5 — CID 165367372

About (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one

(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one (PubChem CID 165367372) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
• PubChem CID: 165367372
• Molecular Formula: C25H28O5
• Molecular Weight: 408.49 g/mol
• Exact Mass: 408.19
• IUPAC Name: (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
• SMILES: CC(C)=CCC/C(C)=C/Cc1c([C@@H]2CC(=O)c3ccc(O)cc3O2)ccc(O)c1O
• InChI: InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-9-19-18(11-12-21(27)25(19)29)24-14-22(28)20-10-8-17(26)13-23(20)30-24/h5,7-8,10-13,24,26-27,29H,4,6,9,14H2,1-3H3/b16-7+/t24-/m0/s1
• InChIKey: RCYMAXCAVMNZBM-NRESZANFSA-N
• XLogP: 5.75
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.49
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one?

The IUPAC name of (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one (CID 165367372) is (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one.

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

The canonical SMILES for (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one is CC(C)=CCC/C(C)=C/Cc1c([C@@H]2CC(=O)c3ccc(O)cc3O2)ccc(O)c1O.

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

The InChIKey is RCYMAXCAVMNZBM-NRESZANFSA-N. The full InChI is InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-9-19-18(11-12-21(27)25(19)29)24-14-22(28)20-10-8-17(26)13-23(20)30-24/h5,7-8,10-13,24,26-27,29H,4,6,9,14H2,1-3H3/b16-7+/t24-/m0/s1.

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

(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one has a molecular weight of 408.49 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 165367372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).