(1S,9S,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione

C31H44O4 — CID 101117449

About (1S,9S,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione

(1S,9S,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione (PubChem CID 101117449) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is (1S,9S,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione.

Molecular Properties

• Compound Name: (1S,9S,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
• PubChem CID: 101117449
• Molecular Formula: C31H44O4
• Molecular Weight: 480.69 g/mol
• Exact Mass: 480.32
• IUPAC Name: (1S,9S,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
• SMILES: CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C1=C2OC(C)(C)C=C1
• InChI: InChI=1S/C31H44O4/c1-19(2)12-11-16-30(10)22(14-13-20(3)4)18-29(9)26-23(15-17-28(7,8)35-26)25(33)31(30,27(29)34)24(32)21(5)6/h12-13,15,17,21-22H,11,14,16,18H2,1-10H3/t22-,29+,30+,31+/m1/s1
• InChIKey: FJWIFMCUHVVWDK-LSPALGPYSA-N
• XLogP: 7.10
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.69
LogP ≤ 5	7.10
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 (1S,9S,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?

The IUPAC name of (1S,9S,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione (CID 101117449) is (1S,9S,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione.

What is the SMILES notation for (1S,9S,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?

The canonical SMILES for (1S,9S,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione is CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C1=C2OC(C)(C)C=C1.

What is the InChIKey of (1S,9S,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?

The InChIKey is FJWIFMCUHVVWDK-LSPALGPYSA-N. The full InChI is InChI=1S/C31H44O4/c1-19(2)12-11-16-30(10)22(14-13-20(3)4)18-29(9)26-23(15-17-28(7,8)35-26)25(33)31(30,27(29)34)24(32)21(5)6/h12-13,15,17,21-22H,11,14,16,18H2,1-10H3/t22-,29+,30+,31+/m1/s1.

What are the key properties of (1S,9S,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?

(1S,9S,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione has a molecular weight of 480.69 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione is sourced from PubChem (CID 101117449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).