6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one

C36H52O8Si2 — CID 139044686

IUPAC6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one
SMILESCOC12C=CC3(C=C1)COC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C2.COC12C=CC3(C=C1)COC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/2C18H26O4Si/c2*1-16(2,3)23(5,6)22-13-11-18(20-4)9-7-17(8-10-18)12-21-15(19)14(13)17/h2*7-10H,11-12H2,1-6H3
InChIKeyDFSBETMIVODTBS-UHFFFAOYSA-N
MW668.98 g/mol
LogP7.44
Rot. Bonds6

About 6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one

6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one (PubChem CID 139044686) has the molecular formula C36H52O8Si2 and a molecular weight of 668.98 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one
PubChem CID139044686
Molecular FormulaC36H52O8Si2
Molecular Weight668.98 g/mol
Exact Mass668.32
IUPAC Name6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one
SMILESCOC12C=CC3(C=C1)COC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C2.COC12C=CC3(C=C1)COC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/2C18H26O4Si/c2*1-16(2,3)23(5,6)22-13-11-18(20-4)9-7-17(8-10-18)12-21-15(19)14(13)17/h2*7-10H,11-12H2,1-6H3
InChIKeyDFSBETMIVODTBS-UHFFFAOYSA-N
XLogP7.44
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.98
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[Tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one
CID 139044687

Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one (CID 139044686) is 6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one is COC12C=CC3(C=C1)COC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C2.COC12C=CC3(C=C1)COC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C2.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one?
The InChIKey is DFSBETMIVODTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H26O4Si/c2*1-16(2,3)23(5,6)22-13-11-18(20-4)9-7-17(8-10-18)12-21-15(19)14(13)17/h2*7-10H,11-12H2,1-6H3.
What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one?
6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one has a molecular weight of 668.98 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one is sourced from PubChem (CID 139044686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).