(2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione

C22H28O3 — CID 163004757

About (2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione

(2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione (PubChem CID 163004757) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione.

Molecular Properties

• Compound Name: (2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione
• PubChem CID: 163004757
• Molecular Formula: C22H28O3
• Molecular Weight: 340.46 g/mol
• Exact Mass: 340.20
• IUPAC Name: (2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione
• SMILES: CC(C)=C/C=C/[C@@]1(C)CCC2=C(O1)C(CC=C(C)C)=C(C)C(=O)C2=O
• InChI: InChI=1S/C22H28O3/c1-14(2)8-7-12-22(6)13-11-18-20(24)19(23)16(5)17(21(18)25-22)10-9-15(3)4/h7-9,12H,10-11,13H2,1-6H3/b12-7+/t22-/m0/s1
• InChIKey: GUOKAKKTKIBLPW-CGIBVWHJSA-N
• XLogP: 5.16
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	340.46
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione?

The IUPAC name of (2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione (CID 163004757) is (2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione.

What is the SMILES notation for (2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione?

The canonical SMILES for (2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione is CC(C)=C/C=C/[C@@]1(C)CCC2=C(O1)C(CC=C(C)C)=C(C)C(=O)C2=O.

What is the InChIKey of (2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione?

The InChIKey is GUOKAKKTKIBLPW-CGIBVWHJSA-N. The full InChI is InChI=1S/C22H28O3/c1-14(2)8-7-12-22(6)13-11-18-20(24)19(23)16(5)17(21(18)25-22)10-9-15(3)4/h7-9,12H,10-11,13H2,1-6H3/b12-7+/t22-/m0/s1.

What are the key properties of (2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione?

(2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione has a molecular weight of 340.46 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione is sourced from PubChem (CID 163004757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).