ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate

C22H46O4Si2 — CID 11080521

IUPACethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O4Si2/c1-13-24-20(23)16-14-15-19(26-28(11,12)22(6,7)8)18(2)17-25-27(9,10)21(3,4)5/h14,16,18-19H,13,15,17H2,1-12H3/b16-14+/t18-,19+/m1/s1
InChIKeyCDFZLKDYXXJODM-GTNXWODISA-N
MW430.78 g/mol
LogP6.54
Rot. Bonds10

About ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate

ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate (PubChem CID 11080521) has the molecular formula C22H46O4Si2 and a molecular weight of 430.78 g/mol. Its IUPAC name is ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
PubChem CID11080521
Molecular FormulaC22H46O4Si2
Molecular Weight430.78 g/mol
Exact Mass430.29
IUPAC Nameethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O4Si2/c1-13-24-20(23)16-14-15-19(26-28(11,12)22(6,7)8)18(2)17-25-27(9,10)21(3,4)5/h14,16,18-19H,13,15,17H2,1-12H3/b16-14+/t18-,19+/m1/s1
InChIKeyCDFZLKDYXXJODM-GTNXWODISA-N
XLogP6.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.78
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate?
The IUPAC name of ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate (CID 11080521) is ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate.
What is the SMILES notation for ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate?
The canonical SMILES for ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate is CCOC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate?
The InChIKey is CDFZLKDYXXJODM-GTNXWODISA-N. The full InChI is InChI=1S/C22H46O4Si2/c1-13-24-20(23)16-14-15-19(26-28(11,12)22(6,7)8)18(2)17-25-27(9,10)21(3,4)5/h14,16,18-19H,13,15,17H2,1-12H3/b16-14+/t18-,19+/m1/s1.
What are the key properties of ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate?
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate has a molecular weight of 430.78 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate is sourced from PubChem (CID 11080521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).