tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate;tert-butyl 4-hydroxy-1-(methoxymethyl)cyclohexane-1-carboxylate

C32H62O8Si — CID 160969177

IUPACtert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate;tert-butyl 4-hydroxy-1-(methoxymethyl)cyclohexane-1-carboxylate
SMILESCOCC1(C(=O)OC(C)(C)C)CCC(O)CC1.COCC1(C(=O)OC(C)(C)C)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C19H38O4Si.C13H24O4/c1-17(2,3)22-16(20)19(14-21-7)12-10-15(11-13-19)23-24(8,9)18(4,5)6;1-12(2,3)17-11(15)13(9-16-4)7-5-10(14)6-8-13/h15H,10-14H2,1-9H3;10,14H,5-9H2,1-4H3
InChIKeySYAMZCKKOGPHEV-UHFFFAOYSA-N
MW602.93 g/mol
LogP6.82
Rot. Bonds8

About tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate;tert-butyl 4-hydroxy-1-(methoxymethyl)cyclohexane-1-carboxylate

tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate;tert-butyl 4-hydroxy-1-(methoxymethyl)cyclohexane-1-carboxylate (PubChem CID 160969177) has the molecular formula C32H62O8Si and a molecular weight of 602.93 g/mol. Its IUPAC name is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate;tert-butyl 4-hydroxy-1-(methoxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate;tert-butyl 4-hydroxy-1-(methoxymethyl)cyclohexane-1-carboxylate
PubChem CID160969177
Molecular FormulaC32H62O8Si
Molecular Weight602.93 g/mol
Exact Mass602.42
IUPAC Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate;tert-butyl 4-hydroxy-1-(methoxymethyl)cyclohexane-1-carboxylate
SMILESCOCC1(C(=O)OC(C)(C)C)CCC(O)CC1.COCC1(C(=O)OC(C)(C)C)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C19H38O4Si.C13H24O4/c1-17(2,3)22-16(20)19(14-21-7)12-10-15(11-13-19)23-24(8,9)18(4,5)6;1-12(2,3)17-11(15)13(9-16-4)7-5-10(14)6-8-13/h15H,10-14H2,1-9H3;10,14H,5-9H2,1-4H3
InChIKeySYAMZCKKOGPHEV-UHFFFAOYSA-N
XLogP6.82
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.93
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate;tert-butyl 4-hydroxy-1-(methoxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate;tert-butyl 4-hydroxy-1-(methoxymethyl)cyclohexane-1-carboxylate (CID 160969177) is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate;tert-butyl 4-hydroxy-1-(methoxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate;tert-butyl 4-hydroxy-1-(methoxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate;tert-butyl 4-hydroxy-1-(methoxymethyl)cyclohexane-1-carboxylate is COCC1(C(=O)OC(C)(C)C)CCC(O)CC1.COCC1(C(=O)OC(C)(C)C)CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate;tert-butyl 4-hydroxy-1-(methoxymethyl)cyclohexane-1-carboxylate?
The InChIKey is SYAMZCKKOGPHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4Si.C13H24O4/c1-17(2,3)22-16(20)19(14-21-7)12-10-15(11-13-19)23-24(8,9)18(4,5)6;1-12(2,3)17-11(15)13(9-16-4)7-5-10(14)6-8-13/h15H,10-14H2,1-9H3;10,14H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate;tert-butyl 4-hydroxy-1-(methoxymethyl)cyclohexane-1-carboxylate?
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate;tert-butyl 4-hydroxy-1-(methoxymethyl)cyclohexane-1-carboxylate has a molecular weight of 602.93 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate;tert-butyl 4-hydroxy-1-(methoxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 160969177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).