ethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate

C27H48O5Si2 — CID 54205606

IUPACethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(O)CCC(c2ccc(O[Si](C)(C)C(C)(C)C)cc2O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C27H48O5Si2/c1-12-30-24(28)27(29)17-15-20(16-18-27)22-14-13-21(31-33(8,9)25(2,3)4)19-23(22)32-34(10,11)26(5,6)7/h13-14,19-20,29H,12,15-18H2,1-11H3
InChIKeyPSGOIBNYGRKGLW-UHFFFAOYSA-N
MW508.85 g/mol
LogP7.41
Rot. Bonds7

About ethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate

ethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate (PubChem CID 54205606) has the molecular formula C27H48O5Si2 and a molecular weight of 508.85 g/mol. Its IUPAC name is ethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate
PubChem CID54205606
Molecular FormulaC27H48O5Si2
Molecular Weight508.85 g/mol
Exact Mass508.30
IUPAC Nameethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(O)CCC(c2ccc(O[Si](C)(C)C(C)(C)C)cc2O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C27H48O5Si2/c1-12-30-24(28)27(29)17-15-20(16-18-27)22-14-13-21(31-33(8,9)25(2,3)4)19-23(22)32-34(10,11)26(5,6)7/h13-14,19-20,29H,12,15-18H2,1-11H3
InChIKeyPSGOIBNYGRKGLW-UHFFFAOYSA-N
XLogP7.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.85
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate (CID 54205606) is ethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1(O)CCC(c2ccc(O[Si](C)(C)C(C)(C)C)cc2O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate?
The InChIKey is PSGOIBNYGRKGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O5Si2/c1-12-30-24(28)27(29)17-15-20(16-18-27)22-14-13-21(31-33(8,9)25(2,3)4)19-23(22)32-34(10,11)26(5,6)7/h13-14,19-20,29H,12,15-18H2,1-11H3.
What are the key properties of ethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate?
ethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate has a molecular weight of 508.85 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 54205606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).