ditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate

C22H40O6Si — CID 11015485

IUPACditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C22H40O6Si/c1-20(2,3)26-18(24)14-12-16(23)17(28-29(10,11)22(7,8)9)13-15(14)19(25)27-21(4,5)6/h14-15,17H,12-13H2,1-11H3/t14-,15-,17+/m0/s1
InChIKeyYNXWXVDOKSPIQJ-YQQAZPJKSA-N
MW428.64 g/mol
LogP4.66
Rot. Bonds4

About ditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate

ditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate (PubChem CID 11015485) has the molecular formula C22H40O6Si and a molecular weight of 428.64 g/mol. Its IUPAC name is ditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate
PubChem CID11015485
Molecular FormulaC22H40O6Si
Molecular Weight428.64 g/mol
Exact Mass428.26
IUPAC Nameditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C22H40O6Si/c1-20(2,3)26-18(24)14-12-16(23)17(28-29(10,11)22(7,8)9)13-15(14)19(25)27-21(4,5)6/h14-15,17H,12-13H2,1-11H3/t14-,15-,17+/m0/s1
InChIKeyYNXWXVDOKSPIQJ-YQQAZPJKSA-N
XLogP4.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate (CID 11015485) is ditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@H]1CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate?
The InChIKey is YNXWXVDOKSPIQJ-YQQAZPJKSA-N. The full InChI is InChI=1S/C22H40O6Si/c1-20(2,3)26-18(24)14-12-16(23)17(28-29(10,11)22(7,8)9)13-15(14)19(25)27-21(4,5)6/h14-15,17H,12-13H2,1-11H3/t14-,15-,17+/m0/s1.
What are the key properties of ditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate?
ditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate has a molecular weight of 428.64 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 11015485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).