ethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxaspiro[4.4]nonane-8-carboxylate;2-oxaspiro[4.4]nonan-8-one

C26H46O7Si — CID 160522790

IUPACethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxaspiro[4.4]nonane-8-carboxylate;2-oxaspiro[4.4]nonan-8-one
SMILESCCOC(=O)C1(CCO[Si](C)(C)C(C)(C)C)CCC2(C1)OCCO2.O=C1CCC2(CCOC2)C1
InChIInChI=1S/C18H34O5Si.C8H12O2/c1-7-20-15(19)17(8-9-18(14-17)21-12-13-22-18)10-11-23-24(5,6)16(2,3)4;9-7-1-2-8(5-7)3-4-10-6-8/h7-14H2,1-6H3;1-6H2
InChIKeyQUMQAUHQLWOYIT-UHFFFAOYSA-N
MW498.73 g/mol
LogP5.02
Rot. Bonds6

About ethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxaspiro[4.4]nonane-8-carboxylate;2-oxaspiro[4.4]nonan-8-one

ethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxaspiro[4.4]nonane-8-carboxylate;2-oxaspiro[4.4]nonan-8-one (PubChem CID 160522790) has the molecular formula C26H46O7Si and a molecular weight of 498.73 g/mol. Its IUPAC name is ethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxaspiro[4.4]nonane-8-carboxylate;2-oxaspiro[4.4]nonan-8-one.

Molecular Properties

Compound Nameethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxaspiro[4.4]nonane-8-carboxylate;2-oxaspiro[4.4]nonan-8-one
PubChem CID160522790
Molecular FormulaC26H46O7Si
Molecular Weight498.73 g/mol
Exact Mass498.30
IUPAC Nameethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxaspiro[4.4]nonane-8-carboxylate;2-oxaspiro[4.4]nonan-8-one
SMILESCCOC(=O)C1(CCO[Si](C)(C)C(C)(C)C)CCC2(C1)OCCO2.O=C1CCC2(CCOC2)C1
InChIInChI=1S/C18H34O5Si.C8H12O2/c1-7-20-15(19)17(8-9-18(14-17)21-12-13-22-18)10-11-23-24(5,6)16(2,3)4;9-7-1-2-8(5-7)3-4-10-6-8/h7-14H2,1-6H3;1-6H2
InChIKeyQUMQAUHQLWOYIT-UHFFFAOYSA-N
XLogP5.02
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxaspiro[4.4]nonane-8-carboxylate;2-oxaspiro[4.4]nonan-8-one?
The IUPAC name of ethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxaspiro[4.4]nonane-8-carboxylate;2-oxaspiro[4.4]nonan-8-one (CID 160522790) is ethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxaspiro[4.4]nonane-8-carboxylate;2-oxaspiro[4.4]nonan-8-one.
What is the SMILES notation for ethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxaspiro[4.4]nonane-8-carboxylate;2-oxaspiro[4.4]nonan-8-one?
The canonical SMILES for ethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxaspiro[4.4]nonane-8-carboxylate;2-oxaspiro[4.4]nonan-8-one is CCOC(=O)C1(CCO[Si](C)(C)C(C)(C)C)CCC2(C1)OCCO2.O=C1CCC2(CCOC2)C1.
What is the InChIKey of ethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxaspiro[4.4]nonane-8-carboxylate;2-oxaspiro[4.4]nonan-8-one?
The InChIKey is QUMQAUHQLWOYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5Si.C8H12O2/c1-7-20-15(19)17(8-9-18(14-17)21-12-13-22-18)10-11-23-24(5,6)16(2,3)4;9-7-1-2-8(5-7)3-4-10-6-8/h7-14H2,1-6H3;1-6H2.
What are the key properties of ethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxaspiro[4.4]nonane-8-carboxylate;2-oxaspiro[4.4]nonan-8-one?
ethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxaspiro[4.4]nonane-8-carboxylate;2-oxaspiro[4.4]nonan-8-one has a molecular weight of 498.73 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxaspiro[4.4]nonane-8-carboxylate;2-oxaspiro[4.4]nonan-8-one is sourced from PubChem (CID 160522790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).