(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

C33H42O4 — CID 139031176

About (2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione (PubChem CID 139031176) has the molecular formula C33H42O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is (2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

• Compound Name: (2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
• PubChem CID: 139031176
• Molecular Formula: C33H42O4
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.31
• IUPAC Name: (2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
• SMILES: CC(C)=CCC/C(C)=C/C[C@]1(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)C(=C(O)c2ccccc2)C1=O
• InChI: InChI=1S/C33H42O4/c1-22(2)12-11-13-25(7)19-21-33(20-18-24(5)6)31(36)27(17-16-23(3)4)30(35)28(32(33)37)29(34)26-14-9-8-10-15-26/h8-10,12,14-16,18-19,34-35H,11,13,17,20-21H2,1-7H3/b25-19+,29-28?/t33-/m1/s1
• InChIKey: CXUWMKJZOJXGIU-GJDVXTMISA-N
• XLogP: 8.70
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?

The IUPAC name of (2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione (CID 139031176) is (2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione.

What is the SMILES notation for (2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?

The canonical SMILES for (2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione is CC(C)=CCC/C(C)=C/C[C@]1(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)C(=C(O)c2ccccc2)C1=O.

What is the InChIKey of (2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?

The InChIKey is CXUWMKJZOJXGIU-GJDVXTMISA-N. The full InChI is InChI=1S/C33H42O4/c1-22(2)12-11-13-25(7)19-21-33(20-18-24(5)6)31(36)27(17-16-23(3)4)30(35)28(32(33)37)29(34)26-14-9-8-10-15-26/h8-10,12,14-16,18-19,34-35H,11,13,17,20-21H2,1-7H3/b25-19+,29-28?/t33-/m1/s1.

What are the key properties of (2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?

(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione has a molecular weight of 502.70 g/mol, XLogP of 8.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 139031176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).