ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate

C30H60O8Si2 — CID 157320752

IUPACethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(O)CCC(O[Si](C)(C)C(C)(C)C)CC1.CCOC(=O)C1(O)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/2C15H30O4Si/c2*1-7-18-13(16)15(17)10-8-12(9-11-15)19-20(5,6)14(2,3)4/h2*12,17H,7-11H2,1-6H3
InChIKeyBEDCWZUMHZVNJK-UHFFFAOYSA-N
MW604.97 g/mol
LogP6.49
Rot. Bonds8

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

ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate (PubChem CID 157320752) has the molecular formula C30H60O8Si2 and a molecular weight of 604.97 g/mol. Its IUPAC name is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate
PubChem CID157320752
Molecular FormulaC30H60O8Si2
Molecular Weight604.97 g/mol
Exact Mass604.38
IUPAC Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(O)CCC(O[Si](C)(C)C(C)(C)C)CC1.CCOC(=O)C1(O)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/2C15H30O4Si/c2*1-7-18-13(16)15(17)10-8-12(9-11-15)19-20(5,6)14(2,3)4/h2*12,17H,7-11H2,1-6H3
InChIKeyBEDCWZUMHZVNJK-UHFFFAOYSA-N
XLogP6.49
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.97
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid
CID 160745300
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate
CID 154024065
ethane;ethyl 1-hydroxy-4-methoxycyclohexane-1-carboxylate
CID 143528155
ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate
CID 175735661
ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
CID 11732131
4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,1-dicarboxylic acid
CID 175981383
ethyl 4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1-hydroxycyclohexane-1-carboxylate
CID 54205606
ethyl 3-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
CID 141450623
ethyl 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enoate
CID 175199551
4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)cyclohexan-1-ol
CID 11097760
ethyl 1-hydroxy-4-(1,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
CID 68763914
ethyl 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylprop-2-enoate
CID 54522680

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate (CID 157320752) is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1(O)CCC(O[Si](C)(C)C(C)(C)C)CC1.CCOC(=O)C1(O)CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate?
The InChIKey is BEDCWZUMHZVNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H30O4Si/c2*1-7-18-13(16)15(17)10-8-12(9-11-15)19-20(5,6)14(2,3)4/h2*12,17H,7-11H2,1-6H3.
What are the key properties of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate?
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate has a molecular weight of 604.97 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 157320752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).