(1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

C36H54O3 — CID 171355596

About (1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

(1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 171355596) has the molecular formula C36H54O3 and a molecular weight of 534.83 g/mol. Its IUPAC name is (1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

• Compound Name: (1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• PubChem CID: 171355596
• Molecular Formula: C36H54O3
• Molecular Weight: 534.83 g/mol
• Exact Mass: 534.41
• IUPAC Name: (1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• SMILES: CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](C/C=C(\C)CCC=C(C)C)(C(=O)CC1=O)C2=O
• InChI: InChI=1S/C36H54O3/c1-25(2)13-11-15-28(7)19-21-35-24-30(18-17-27(5)6)34(9,10)36(33(35)39,32(38)23-31(35)37)22-20-29(8)16-12-14-26(3)4/h13-14,17,19-20,30H,11-12,15-16,18,21-24H2,1-10H3/b28-19+,29-20+/t30-,35+,36-/m1/s1
• InChIKey: FETVWCGPNXSJCN-RNKMNTNESA-N
• XLogP: 9.64
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.83
LogP ≤ 5	9.64
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 (1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The IUPAC name of (1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 171355596) is (1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

What is the SMILES notation for (1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The canonical SMILES for (1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](C/C=C(\C)CCC=C(C)C)(C(=O)CC1=O)C2=O.

What is the InChIKey of (1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The InChIKey is FETVWCGPNXSJCN-RNKMNTNESA-N. The full InChI is InChI=1S/C36H54O3/c1-25(2)13-11-15-28(7)19-21-35-24-30(18-17-27(5)6)34(9,10)36(33(35)39,32(38)23-31(35)37)22-20-29(8)16-12-14-26(3)4/h13-14,17,19-20,30H,11-12,15-16,18,21-24H2,1-10H3/b28-19+,29-20+/t30-,35+,36-/m1/s1.

What are the key properties of (1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

(1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 534.83 g/mol, XLogP of 9.64, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 171355596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).