ethyl 8a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,8-octahydroazulene-3a-carboxylate

C19H36O3Si — CID 11056956

IUPACethyl 8a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,8-octahydroazulene-3a-carboxylate
SMILESCCOC(=O)C12CCCCCC1(O[Si](C)(C)C(C)(C)C)CCC2
InChIInChI=1S/C19H36O3Si/c1-7-21-16(20)18-12-9-8-10-14-19(18,15-11-13-18)22-23(5,6)17(2,3)4/h7-15H2,1-6H3
InChIKeyVRGTZRMIWMOEBS-UHFFFAOYSA-N
MW340.58 g/mol
LogP5.44
Rot. Bonds4

About ethyl 8a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,8-octahydroazulene-3a-carboxylate

ethyl 8a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,8-octahydroazulene-3a-carboxylate (PubChem CID 11056956) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is ethyl 8a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,8-octahydroazulene-3a-carboxylate.

Molecular Properties

Compound Nameethyl 8a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,8-octahydroazulene-3a-carboxylate
PubChem CID11056956
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Nameethyl 8a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,8-octahydroazulene-3a-carboxylate
SMILESCCOC(=O)C12CCCCCC1(O[Si](C)(C)C(C)(C)C)CCC2
InChIInChI=1S/C19H36O3Si/c1-7-21-16(20)18-12-9-8-10-14-19(18,15-11-13-18)22-23(5,6)17(2,3)4/h7-15H2,1-6H3
InChIKeyVRGTZRMIWMOEBS-UHFFFAOYSA-N
XLogP5.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 8a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,8-octahydroazulene-3a-carboxylate with MolForge

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Related Compounds

cis-ethyl (1S,2S)-2-(2-bromoethyl)-1-(3-bromopropyl)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
CID 10874757
ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate
CID 10949316
Ethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate
CID 46894948
methyl (1R,2S,5S)-2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
CID 101092612
CID 101708005
CID 101708005
Ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxycycloheptyl]acetate
CID 132528315
diethyl (3aR,8aR)-2-[3-tri(propan-2-yl)silylprop-2-ynyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-azulene-1,1-dicarboxylate
CID 132563768

Frequently Asked Questions

What is the IUPAC name of ethyl 8a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,8-octahydroazulene-3a-carboxylate?
The IUPAC name of ethyl 8a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,8-octahydroazulene-3a-carboxylate (CID 11056956) is ethyl 8a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,8-octahydroazulene-3a-carboxylate.
What is the SMILES notation for ethyl 8a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,8-octahydroazulene-3a-carboxylate?
The canonical SMILES for ethyl 8a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,8-octahydroazulene-3a-carboxylate is CCOC(=O)C12CCCCCC1(O[Si](C)(C)C(C)(C)C)CCC2.
What is the InChIKey of ethyl 8a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,8-octahydroazulene-3a-carboxylate?
The InChIKey is VRGTZRMIWMOEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-7-21-16(20)18-12-9-8-10-14-19(18,15-11-13-18)22-23(5,6)17(2,3)4/h7-15H2,1-6H3.
What are the key properties of ethyl 8a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,8-octahydroazulene-3a-carboxylate?
ethyl 8a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,8-octahydroazulene-3a-carboxylate has a molecular weight of 340.58 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,8-octahydroazulene-3a-carboxylate is sourced from PubChem (CID 11056956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).