[(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate

C26H40O6 — CID 156580334

About [(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate

[(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate (PubChem CID 156580334) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is [(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate.

Molecular Properties

• Compound Name: [(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
• PubChem CID: 156580334
• Molecular Formula: C26H40O6
• Molecular Weight: 448.60 g/mol
• Exact Mass: 448.28
• IUPAC Name: [(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
• SMILES: COC1=C(OC)[C@H](OC(C)=O)[C@H](CC=C(C)CCC=C(C)C[C@H](O)C=C(C)C)[C@@H](C)C1=O
• InChI: InChI=1S/C26H40O6/c1-16(2)14-21(28)15-18(4)11-9-10-17(3)12-13-22-19(5)23(29)25(30-7)26(31-8)24(22)32-20(6)27/h11-12,14,19,21-22,24,28H,9-10,13,15H2,1-8H3/t19-,21-,22-,24-/m1/s1
• InChIKey: FDCVVSTXMYZRHU-VDEHWKIFSA-N
• XLogP: 5.04
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate?

The IUPAC name of [(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate (CID 156580334) is [(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate.

What is the SMILES notation for [(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate?

The canonical SMILES for [(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate is COC1=C(OC)[C@H](OC(C)=O)[C@H](CC=C(C)CCC=C(C)C[C@H](O)C=C(C)C)[C@@H](C)C1=O.

What is the InChIKey of [(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate?

The InChIKey is FDCVVSTXMYZRHU-VDEHWKIFSA-N. The full InChI is InChI=1S/C26H40O6/c1-16(2)14-21(28)15-18(4)11-9-10-17(3)12-13-22-19(5)23(29)25(30-7)26(31-8)24(22)32-20(6)27/h11-12,14,19,21-22,24,28H,9-10,13,15H2,1-8H3/t19-,21-,22-,24-/m1/s1.

What are the key properties of [(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate?

[(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate has a molecular weight of 448.60 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 156580334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).