[(2S,3E,5S,6E,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxytrideca-3,6-dienyl] 2,2-dimethylpropanoate

C30H60O5Si2 — CID 10816635

IUPAC[(2S,3E,5S,6E,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxytrideca-3,6-dienyl] 2,2-dimethylpropanoate
SMILESCCCCC[C@H](/C=C/[C@H](/C=C/[C@H](O)COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H60O5Si2/c1-15-16-17-18-25(34-36(11,12)29(5,6)7)21-22-26(35-37(13,14)30(8,9)10)20-19-24(31)23-33-27(32)28(2,3)4/h19-22,24-26,31H,15-18,23H2,1-14H3/b20-19+,22-21+/t24-,25+,26-/m0/s1
InChIKeyVIIQIELBXFBRNB-JIOMEADXSA-N
MW556.98 g/mol
LogP8.41
Rot. Bonds14

About [(2S,3E,5S,6E,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxytrideca-3,6-dienyl] 2,2-dimethylpropanoate

[(2S,3E,5S,6E,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxytrideca-3,6-dienyl] 2,2-dimethylpropanoate (PubChem CID 10816635) has the molecular formula C30H60O5Si2 and a molecular weight of 556.98 g/mol. Its IUPAC name is [(2S,3E,5S,6E,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxytrideca-3,6-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3E,5S,6E,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxytrideca-3,6-dienyl] 2,2-dimethylpropanoate
PubChem CID10816635
Molecular FormulaC30H60O5Si2
Molecular Weight556.98 g/mol
Exact Mass556.40
IUPAC Name[(2S,3E,5S,6E,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxytrideca-3,6-dienyl] 2,2-dimethylpropanoate
SMILESCCCCC[C@H](/C=C/[C@H](/C=C/[C@H](O)COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H60O5Si2/c1-15-16-17-18-25(34-36(11,12)29(5,6)7)21-22-26(35-37(13,14)30(8,9)10)20-19-24(31)23-33-27(32)28(2,3)4/h19-22,24-26,31H,15-18,23H2,1-14H3/b20-19+,22-21+/t24-,25+,26-/m0/s1
InChIKeyVIIQIELBXFBRNB-JIOMEADXSA-N
XLogP8.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.98
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 11363081
[(2S,3E,5S,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-(2-trimethylsilylethoxymethoxy)trideca-3,6-dienyl] 2,2-dimethylpropanoate
CID 11455904
methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate
CID 101166397
(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-7-hydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 134842208
tert-butyl (E,9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate
CID 57755993
[(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate
CID 58918261
[8-[Tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate
CID 72462463
tert-butyl (9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate
CID 90866933
1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-ol;[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 159065547
[(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate
CID 10573856
methyl (Z,11S)-12-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-9-enoate
CID 11142898
[(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate
CID 11304604

Frequently Asked Questions

What is the IUPAC name of [(2S,3E,5S,6E,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxytrideca-3,6-dienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3E,5S,6E,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxytrideca-3,6-dienyl] 2,2-dimethylpropanoate (CID 10816635) is [(2S,3E,5S,6E,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxytrideca-3,6-dienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3E,5S,6E,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxytrideca-3,6-dienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3E,5S,6E,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxytrideca-3,6-dienyl] 2,2-dimethylpropanoate is CCCCC[C@H](/C=C/[C@H](/C=C/[C@H](O)COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3E,5S,6E,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxytrideca-3,6-dienyl] 2,2-dimethylpropanoate?
The InChIKey is VIIQIELBXFBRNB-JIOMEADXSA-N. The full InChI is InChI=1S/C30H60O5Si2/c1-15-16-17-18-25(34-36(11,12)29(5,6)7)21-22-26(35-37(13,14)30(8,9)10)20-19-24(31)23-33-27(32)28(2,3)4/h19-22,24-26,31H,15-18,23H2,1-14H3/b20-19+,22-21+/t24-,25+,26-/m0/s1.
What are the key properties of [(2S,3E,5S,6E,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxytrideca-3,6-dienyl] 2,2-dimethylpropanoate?
[(2S,3E,5S,6E,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxytrideca-3,6-dienyl] 2,2-dimethylpropanoate has a molecular weight of 556.98 g/mol, XLogP of 8.41, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3E,5S,6E,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxytrideca-3,6-dienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10816635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).