(1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C27H40O3 — CID 16681574

About (1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

(1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 16681574) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is (1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

• Compound Name: (1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
• PubChem CID: 16681574
• Molecular Formula: C27H40O3
• Molecular Weight: 412.61 g/mol
• Exact Mass: 412.30
• IUPAC Name: (1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
• SMILES: COC1=CC(=O)[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C2(C)C
• InChI: InChI=1S/C27H40O3/c1-18(2)10-11-21-17-26(14-12-19(3)4)23(30-9)16-22(28)27(24(26)29,25(21,7)8)15-13-20(5)6/h10,12-13,16,21H,11,14-15,17H2,1-9H3/t21-,26+,27-/m1/s1
• InChIKey: VCZRQEIGMNXSNJ-COFKYPDJSA-N
• XLogP: 6.76
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.61
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?

The IUPAC name of (1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 16681574) is (1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

What is the SMILES notation for (1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?

The canonical SMILES for (1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is COC1=CC(=O)[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C2(C)C.

What is the InChIKey of (1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?

The InChIKey is VCZRQEIGMNXSNJ-COFKYPDJSA-N. The full InChI is InChI=1S/C27H40O3/c1-18(2)10-11-21-17-26(14-12-19(3)4)23(30-9)16-22(28)27(24(26)29,25(21,7)8)15-13-20(5)6/h10,12-13,16,21H,11,14-15,17H2,1-9H3/t21-,26+,27-/m1/s1.

What are the key properties of (1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?

(1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 412.61 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 16681574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).