(1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione

C26H36O4 — CID 11015139

About (1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione

(1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione (PubChem CID 11015139) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is (1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione.

Molecular Properties

• Compound Name: (1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
• PubChem CID: 11015139
• Molecular Formula: C26H36O4
• Molecular Weight: 412.57 g/mol
• Exact Mass: 412.26
• IUPAC Name: (1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
• SMILES: CC(C)=CC[C@@H]1C[C@@]2(C)C(=O)C3=C(OC(C)(C)C=C3)[C@](C(=O)C(C)C)(C2=O)C1(C)C
• InChI: InChI=1S/C26H36O4/c1-15(2)10-11-17-14-25(9)20(28)18-12-13-23(5,6)30-21(18)26(22(25)29,24(17,7)8)19(27)16(3)4/h10,12-13,16-17H,11,14H2,1-9H3/t17-,25+,26-/m1/s1
• InChIKey: BPOCLMQPYBCJEU-CXAHNHKCSA-N
• XLogP: 5.38
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.57
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?

The IUPAC name of (1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione (CID 11015139) is (1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione.

What is the SMILES notation for (1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?

The canonical SMILES for (1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione is CC(C)=CC[C@@H]1C[C@@]2(C)C(=O)C3=C(OC(C)(C)C=C3)[C@](C(=O)C(C)C)(C2=O)C1(C)C.

What is the InChIKey of (1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?

The InChIKey is BPOCLMQPYBCJEU-CXAHNHKCSA-N. The full InChI is InChI=1S/C26H36O4/c1-15(2)10-11-17-14-25(9)20(28)18-12-13-23(5,6)30-21(18)26(22(25)29,24(17,7)8)19(27)16(3)4/h10,12-13,16-17H,11,14H2,1-9H3/t17-,25+,26-/m1/s1.

What are the key properties of (1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?

(1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione has a molecular weight of 412.57 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione is sourced from PubChem (CID 11015139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).