(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one

C22H44O3Si2 — CID 11122507

About (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one

(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one (PubChem CID 11122507) has the molecular formula C22H44O3Si2 and a molecular weight of 412.76 g/mol. Its IUPAC name is (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one.

Molecular Properties

• Compound Name: (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one
• PubChem CID: 11122507
• Molecular Formula: C22H44O3Si2
• Molecular Weight: 412.76 g/mol
• Exact Mass: 412.28
• IUPAC Name: (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one
• SMILES: CC(C)[Si](O[C@H]1CC(=O)C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1)(C(C)C)C(C)C
• InChI: InChI=1S/C22H44O3Si2/c1-16(2)27(17(3)4,18(5)6)25-21-14-19(23)12-13-20(15-21)24-26(10,11)22(7,8)9/h12-13,16-18,20-21H,14-15H2,1-11H3/t20-,21+/m1/s1
• InChIKey: DNIJSLSAGWLZJJ-RTWAWAEBSA-N
• XLogP: 6.86
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.76
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one?

The IUPAC name of (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one (CID 11122507) is (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one.

What is the SMILES notation for (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one?

The canonical SMILES for (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one is CC(C)[Si](O[C@H]1CC(=O)C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1)(C(C)C)C(C)C.

What is the InChIKey of (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one?

The InChIKey is DNIJSLSAGWLZJJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H44O3Si2/c1-16(2)27(17(3)4,18(5)6)25-21-14-19(23)12-13-20(15-21)24-26(10,11)22(7,8)9/h12-13,16-18,20-21H,14-15H2,1-11H3/t20-,21+/m1/s1.

What are the key properties of (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one?

(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one has a molecular weight of 412.76 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one is sourced from PubChem (CID 11122507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).