(3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one

C21H36O4Si — CID 166441855

About (3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one

(3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one (PubChem CID 166441855) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is (3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one.

Molecular Properties

• Compound Name: (3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one
• PubChem CID: 166441855
• Molecular Formula: C21H36O4Si
• Molecular Weight: 380.60 g/mol
• Exact Mass: 380.24
• IUPAC Name: (3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one
• SMILES: CO[C@H]1C/C=C(/C)C(=O)OC/C=C/C(C)=C/[C@@H](O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C21H36O4Si/c1-16-10-9-13-24-20(22)17(2)11-12-18(23-6)15-19(14-16)25-26(7,8)21(3,4)5/h9-11,14,18-19H,12-13,15H2,1-8H3/b10-9+,16-14+,17-11-/t18-,19+/m0/s1
• InChIKey: CHUDAXLPROZVGD-BCCLDBCDSA-N
• XLogP: 5.18
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one?

The IUPAC name of (3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one (CID 166441855) is (3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one.

What is the SMILES notation for (3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one?

The canonical SMILES for (3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one is CO[C@H]1C/C=C(/C)C(=O)OC/C=C/C(C)=C/[C@@H](O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of (3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one?

The InChIKey is CHUDAXLPROZVGD-BCCLDBCDSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-16-10-9-13-24-20(22)17(2)11-12-18(23-6)15-19(14-16)25-26(7,8)21(3,4)5/h9-11,14,18-19H,12-13,15H2,1-8H3/b10-9+,16-14+,17-11-/t18-,19+/m0/s1.

What are the key properties of (3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one?

(3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one has a molecular weight of 380.60 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one is sourced from PubChem (CID 166441855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).