ethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate

C21H44O4Si2 — CID 10971777

IUPACethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
SMILESC=C[C@H](C[C@@H](CC(=O)OCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O4Si2/c1-13-17(24-26(9,10)20(3,4)5)15-18(16-19(22)23-14-2)25-27(11,12)21(6,7)8/h13,17-18H,1,14-16H2,2-12H3/t17-,18+/m1/s1
InChIKeyVOSKGMRUVCNWKF-MSOLQXFVSA-N
MW416.75 g/mol
LogP6.30
Rot. Bonds10

About ethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate

ethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate (PubChem CID 10971777) has the molecular formula C21H44O4Si2 and a molecular weight of 416.75 g/mol. Its IUPAC name is ethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate.

Molecular Properties

Compound Nameethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
PubChem CID10971777
Molecular FormulaC21H44O4Si2
Molecular Weight416.75 g/mol
Exact Mass416.28
IUPAC Nameethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
SMILESC=C[C@H](C[C@@H](CC(=O)OCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O4Si2/c1-13-17(24-26(9,10)20(3,4)5)15-18(16-19(22)23-14-2)25-27(11,12)21(6,7)8/h13,17-18H,1,14-16H2,2-12H3/t17-,18+/m1/s1
InChIKeyVOSKGMRUVCNWKF-MSOLQXFVSA-N
XLogP6.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.75
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl (5S,6R)-5,6-bis((tert-butyldimethylsilyl)oxy)oct-7-enoate
CID 23730578
(2S,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
CID 11682821
ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate
CID 12003279
(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
CID 25146383
methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate
CID 53235811
methyl (3S,5R,6E)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxynona-6,8-dienoate
CID 72948036
Ethyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate
CID 101937869
methyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate
CID 139257724
methyl 2-[(2R,4S,6S)-6-prop-2-enyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11783612
ethyl (5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxonon-8-enoate
CID 11015964
3,5-Bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid
CID 11058201
Ethyl 5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxonon-8-enoate
CID 11091763

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate?
The IUPAC name of ethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate (CID 10971777) is ethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate.
What is the SMILES notation for ethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate?
The canonical SMILES for ethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate is C=C[C@H](C[C@@H](CC(=O)OCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate?
The InChIKey is VOSKGMRUVCNWKF-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H44O4Si2/c1-13-17(24-26(9,10)20(3,4)5)15-18(16-19(22)23-14-2)25-27(11,12)21(6,7)8/h13,17-18H,1,14-16H2,2-12H3/t17-,18+/m1/s1.
What are the key properties of ethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate?
ethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate has a molecular weight of 416.75 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate is sourced from PubChem (CID 10971777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).