[(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate

C25H44O5Si — CID 16664294

About [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate

[(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate (PubChem CID 16664294) has the molecular formula C25H44O5Si and a molecular weight of 452.71 g/mol. Its IUPAC name is [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate.

Molecular Properties

• Compound Name: [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate
• PubChem CID: 16664294
• Molecular Formula: C25H44O5Si
• Molecular Weight: 452.71 g/mol
• Exact Mass: 452.30
• IUPAC Name: [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate
• SMILES: C=C1CCCC(C)(C)[C@@H]1C[C@@H](OC(C)=O)/C(=C/CO[Si](C)(C)C(C)(C)C)COC(C)=O
• InChI: InChI=1S/C25H44O5Si/c1-18-12-11-14-25(7,8)22(18)16-23(30-20(3)27)21(17-28-19(2)26)13-15-29-31(9,10)24(4,5)6/h13,22-23H,1,11-12,14-17H2,2-10H3/b21-13+/t22-,23-/m1/s1
• InChIKey: YPYONZOBPDPVEE-BUVMBAOESA-N
• XLogP: 6.20
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.71
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate?

The IUPAC name of [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate (CID 16664294) is [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate.

What is the SMILES notation for [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate?

The canonical SMILES for [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate is C=C1CCCC(C)(C)[C@@H]1C[C@@H](OC(C)=O)/C(=C/CO[Si](C)(C)C(C)(C)C)COC(C)=O.

What is the InChIKey of [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate?

The InChIKey is YPYONZOBPDPVEE-BUVMBAOESA-N. The full InChI is InChI=1S/C25H44O5Si/c1-18-12-11-14-25(7,8)22(18)16-23(30-20(3)27)21(17-28-19(2)26)13-15-29-31(9,10)24(4,5)6/h13,22-23H,1,11-12,14-17H2,2-10H3/b21-13+/t22-,23-/m1/s1.

What are the key properties of [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate?

[(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate has a molecular weight of 452.71 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate is sourced from PubChem (CID 16664294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).