[(4R,6E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethylundeca-6,10-dien-4-yl] acetate

C21H40O3Si — CID 163319751

IUPAC[(4R,6E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethylundeca-6,10-dien-4-yl] acetate
SMILESC=C[C@H](C)[C@@H](/C=C(\C)C[C@@H](CCC)OC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O3Si/c1-11-13-19(23-18(5)22)14-16(3)15-20(17(4)12-2)24-25(9,10)21(6,7)8/h12,15,17,19-20H,2,11,13-14H2,1,3-10H3/b16-15+/t17-,19+,20+/m0/s1
InChIKeyDMMPWVLLHBWVQL-GDSSIJOBSA-N
MW368.63 g/mol
LogP6.27
Rot. Bonds10

About [(4R,6E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethylundeca-6,10-dien-4-yl] acetate

[(4R,6E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethylundeca-6,10-dien-4-yl] acetate (PubChem CID 163319751) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is [(4R,6E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethylundeca-6,10-dien-4-yl] acetate.

Molecular Properties

Compound Name[(4R,6E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethylundeca-6,10-dien-4-yl] acetate
PubChem CID163319751
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Name[(4R,6E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethylundeca-6,10-dien-4-yl] acetate
SMILESC=C[C@H](C)[C@@H](/C=C(\C)C[C@@H](CCC)OC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O3Si/c1-11-13-19(23-18(5)22)14-16(3)15-20(17(4)12-2)24-25(9,10)21(6,7)8/h12,15,17,19-20H,2,11,13-14H2,1,3-10H3/b16-15+/t17-,19+,20+/m0/s1
InChIKeyDMMPWVLLHBWVQL-GDSSIJOBSA-N
XLogP6.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-3-en-2-yl] acetate
CID 10859995
(4R,8R,9R,E)-8-((tert-butyldimethylsilyl)oxy)-6,9-dimethyl-10-oxoundec-6-en-4-yl acetate
CID 11234502
tert-butyl-[(3S,4S,5E,8R)-3,6-dimethyl-8-triethylsilyloxyundeca-1,5-dien-4-yl]oxy-dimethylsilane
CID 11430610
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 23642892
butyl (2E,4E)-8-ethyl-5-methyl-7-tri(propan-2-yl)silyloxydeca-2,4-dienoate
CID 102343988
[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate
CID 134881042
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylhex-3-enoate
CID 139263494
[(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-3-en-2-yl] acetate
CID 139263528
Propan-2-yl 10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate
CID 57048060
[10-[Tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate
CID 57060940
8-(Triethylsilyloxy)cyclotridec-6-enyl acetate
CID 67068113
(6-Triethylsilyloxycyclododec-4-en-1-yl) acetate
CID 67068118

Frequently Asked Questions

What is the IUPAC name of [(4R,6E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethylundeca-6,10-dien-4-yl] acetate?
The IUPAC name of [(4R,6E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethylundeca-6,10-dien-4-yl] acetate (CID 163319751) is [(4R,6E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethylundeca-6,10-dien-4-yl] acetate.
What is the SMILES notation for [(4R,6E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethylundeca-6,10-dien-4-yl] acetate?
The canonical SMILES for [(4R,6E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethylundeca-6,10-dien-4-yl] acetate is C=C[C@H](C)[C@@H](/C=C(\C)C[C@@H](CCC)OC(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4R,6E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethylundeca-6,10-dien-4-yl] acetate?
The InChIKey is DMMPWVLLHBWVQL-GDSSIJOBSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-11-13-19(23-18(5)22)14-16(3)15-20(17(4)12-2)24-25(9,10)21(6,7)8/h12,15,17,19-20H,2,11,13-14H2,1,3-10H3/b16-15+/t17-,19+,20+/m0/s1.
What are the key properties of [(4R,6E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethylundeca-6,10-dien-4-yl] acetate?
[(4R,6E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethylundeca-6,10-dien-4-yl] acetate has a molecular weight of 368.63 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethylundeca-6,10-dien-4-yl] acetate is sourced from PubChem (CID 163319751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).