methyl (2E,4R,6S,7E,9E)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methyl-6-triethylsilyloxyundeca-2,7,9-trienoate

C31H62O5Si3 — CID 101392092

IUPACmethyl (2E,4R,6S,7E,9E)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methyl-6-triethylsilyloxyundeca-2,7,9-trienoate
SMILESCC[Si](CC)(CC)O[C@H](/C=C/C(C)=C/CO[Si](C)(C)C(C)(C)C)C[C@H](/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62O5Si3/c1-16-39(17-2,18-3)36-28(20-19-26(4)23-24-34-37(12,13)30(5,6)7)25-27(21-22-29(32)33-11)35-38(14,15)31(8,9)10/h19-23,27-28H,16-18,24-25H2,1-15H3/b20-19+,22-21+,26-23+/t27-,28+/m0/s1
InChIKeyOXRHFPBONVKZDQ-YTUZLQAMSA-N
MW599.09 g/mol
LogP9.41
Rot. Bonds16

About methyl (2E,4R,6S,7E,9E)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methyl-6-triethylsilyloxyundeca-2,7,9-trienoate

methyl (2E,4R,6S,7E,9E)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methyl-6-triethylsilyloxyundeca-2,7,9-trienoate (PubChem CID 101392092) has the molecular formula C31H62O5Si3 and a molecular weight of 599.09 g/mol. Its IUPAC name is methyl (2E,4R,6S,7E,9E)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methyl-6-triethylsilyloxyundeca-2,7,9-trienoate.

Molecular Properties

Compound Namemethyl (2E,4R,6S,7E,9E)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methyl-6-triethylsilyloxyundeca-2,7,9-trienoate
PubChem CID101392092
Molecular FormulaC31H62O5Si3
Molecular Weight599.09 g/mol
Exact Mass598.39
IUPAC Namemethyl (2E,4R,6S,7E,9E)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methyl-6-triethylsilyloxyundeca-2,7,9-trienoate
SMILESCC[Si](CC)(CC)O[C@H](/C=C/C(C)=C/CO[Si](C)(C)C(C)(C)C)C[C@H](/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62O5Si3/c1-16-39(17-2,18-3)36-28(20-19-26(4)23-24-34-37(12,13)30(5,6)7)25-27(21-22-29(32)33-11)35-38(14,15)31(8,9)10/h19-23,27-28H,16-18,24-25H2,1-15H3/b20-19+,22-21+,26-23+/t27-,28+/m0/s1
InChIKeyOXRHFPBONVKZDQ-YTUZLQAMSA-N
XLogP9.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.09
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-2-enoate
CID 102382081
methyl (2E,4R,5S,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,9-dimethyl-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate
CID 11353231
methyl (2E,4S,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate
CID 102043881
methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate
CID 102461121
methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379848
methyl (2Z,4S,5R,6E,8E)-4,6,8,10,10-pentamethyl-5-triethylsilyloxyundeca-2,6,8-trienoate
CID 10524702
ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 56641063
(E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-4-en-3-one
CID 135080098
tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate
CID 135032781
methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate
CID 24800988
methyl (E)-6-[(1S,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-prop-1-en-2-yl-2-triethylsilyloxycyclobutyl]hex-2-enoate
CID 10994677
methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate
CID 11983945

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4R,6S,7E,9E)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methyl-6-triethylsilyloxyundeca-2,7,9-trienoate?
The IUPAC name of methyl (2E,4R,6S,7E,9E)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methyl-6-triethylsilyloxyundeca-2,7,9-trienoate (CID 101392092) is methyl (2E,4R,6S,7E,9E)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methyl-6-triethylsilyloxyundeca-2,7,9-trienoate.
What is the SMILES notation for methyl (2E,4R,6S,7E,9E)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methyl-6-triethylsilyloxyundeca-2,7,9-trienoate?
The canonical SMILES for methyl (2E,4R,6S,7E,9E)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methyl-6-triethylsilyloxyundeca-2,7,9-trienoate is CC[Si](CC)(CC)O[C@H](/C=C/C(C)=C/CO[Si](C)(C)C(C)(C)C)C[C@H](/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2E,4R,6S,7E,9E)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methyl-6-triethylsilyloxyundeca-2,7,9-trienoate?
The InChIKey is OXRHFPBONVKZDQ-YTUZLQAMSA-N. The full InChI is InChI=1S/C31H62O5Si3/c1-16-39(17-2,18-3)36-28(20-19-26(4)23-24-34-37(12,13)30(5,6)7)25-27(21-22-29(32)33-11)35-38(14,15)31(8,9)10/h19-23,27-28H,16-18,24-25H2,1-15H3/b20-19+,22-21+,26-23+/t27-,28+/m0/s1.
What are the key properties of methyl (2E,4R,6S,7E,9E)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methyl-6-triethylsilyloxyundeca-2,7,9-trienoate?
methyl (2E,4R,6S,7E,9E)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methyl-6-triethylsilyloxyundeca-2,7,9-trienoate has a molecular weight of 599.09 g/mol, XLogP of 9.41, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4R,6S,7E,9E)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methyl-6-triethylsilyloxyundeca-2,7,9-trienoate is sourced from PubChem (CID 101392092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).