(1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C29H40O4 — CID 11798003

About (1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 11798003) has the molecular formula C29H40O4 and a molecular weight of 454.62 g/mol. Its IUPAC name is (1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

• Compound Name: (1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
• PubChem CID: 11798003
• Molecular Formula: C29H40O4
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.30
• IUPAC Name: (1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
• SMILES: COC1=C(OC)C(=O)[13C]2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H]3C=C[C@H](C3)[13C]2(C)C1=O
• InChI: InChI=1S/C29H40O4/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-29-23-15-14-22(18-23)28(29,5)26(30)24(32-6)25(33-7)27(29)31/h10,12,14-16,22-23H,8-9,11,13,17-18H2,1-7H3/b20-12+,21-16+/t22-,23+,28?,29?/m1/s1/i28+1,29+1
• InChIKey: QVWKOJHTBSCTTG-ILFJBFGWSA-N
• XLogP: 6.65
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?

The IUPAC name of (1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 11798003) is (1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

What is the SMILES notation for (1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?

The canonical SMILES for (1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is COC1=C(OC)C(=O)[13C]2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H]3C=C[C@H](C3)[13C]2(C)C1=O.

What is the InChIKey of (1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?

The InChIKey is QVWKOJHTBSCTTG-ILFJBFGWSA-N. The full InChI is InChI=1S/C29H40O4/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-29-23-15-14-22(18-23)28(29,5)26(30)24(32-6)25(33-7)27(29)31/h10,12,14-16,22-23H,8-9,11,13,17-18H2,1-7H3/b20-12+,21-16+/t22-,23+,28?,29?/m1/s1/i28+1,29+1.

What are the key properties of (1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?

(1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 454.62 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 11798003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).