ethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate

C25H42O6Si — CID 100914432

IUPACethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H]1C=C[C@H](CO[Si](C)(C)C(C)(C)C)C[C@]12O[C@@H](C(C)(C)C)OC2=O
InChIInChI=1S/C25H42O6Si/c1-11-28-20(26)17(2)14-19-13-12-18(16-29-32(9,10)24(6,7)8)15-25(19)21(27)30-22(31-25)23(3,4)5/h12-14,18-19,22H,11,15-16H2,1-10H3/b17-14+/t18-,19-,22-,25-/m0/s1
InChIKeyXUCZGYBQYWPWER-LWCCZREWSA-N
MW466.69 g/mol
LogP5.39
Rot. Bonds6

About ethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate

ethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate (PubChem CID 100914432) has the molecular formula C25H42O6Si and a molecular weight of 466.69 g/mol. Its IUPAC name is ethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate
PubChem CID100914432
Molecular FormulaC25H42O6Si
Molecular Weight466.69 g/mol
Exact Mass466.28
IUPAC Nameethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H]1C=C[C@H](CO[Si](C)(C)C(C)(C)C)C[C@]12O[C@@H](C(C)(C)C)OC2=O
InChIInChI=1S/C25H42O6Si/c1-11-28-20(26)17(2)14-19-13-12-18(16-29-32(9,10)24(6,7)8)15-25(19)21(27)30-22(31-25)23(3,4)5/h12-14,18-19,22H,11,15-16H2,1-10H3/b17-14+/t18-,19-,22-,25-/m0/s1
InChIKeyXUCZGYBQYWPWER-LWCCZREWSA-N
XLogP5.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate (CID 100914432) is ethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/[C@@H]1C=C[C@H](CO[Si](C)(C)C(C)(C)C)C[C@]12O[C@@H](C(C)(C)C)OC2=O.
What is the InChIKey of ethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate?
The InChIKey is XUCZGYBQYWPWER-LWCCZREWSA-N. The full InChI is InChI=1S/C25H42O6Si/c1-11-28-20(26)17(2)14-19-13-12-18(16-29-32(9,10)24(6,7)8)15-25(19)21(27)30-22(31-25)23(3,4)5/h12-14,18-19,22H,11,15-16H2,1-10H3/b17-14+/t18-,19-,22-,25-/m0/s1.
What are the key properties of ethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate?
ethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate has a molecular weight of 466.69 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 100914432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).