[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyloct-7-enyl] 2,2-dimethylpropanoate

C21H42O4Si — CID 10667904

IUPAC[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyloct-7-enyl] 2,2-dimethylpropanoate
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCOC(=O)C(C)(C)C)OC
InChIInChI=1S/C21H42O4Si/c1-12-13-18(25-26(10,11)21(6,7)8)16(2)17(23-9)14-15-24-19(22)20(3,4)5/h12,16-18H,1,13-15H2,2-11H3/t16-,17+,18+/m0/s1
InChIKeyNFVNXSCLLONATF-RCCFBDPRSA-N
MW386.65 g/mol
LogP5.58
Rot. Bonds10

About [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyloct-7-enyl] 2,2-dimethylpropanoate

[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyloct-7-enyl] 2,2-dimethylpropanoate (PubChem CID 10667904) has the molecular formula C21H42O4Si and a molecular weight of 386.65 g/mol. Its IUPAC name is [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyloct-7-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyloct-7-enyl] 2,2-dimethylpropanoate
PubChem CID10667904
Molecular FormulaC21H42O4Si
Molecular Weight386.65 g/mol
Exact Mass386.29
IUPAC Name[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyloct-7-enyl] 2,2-dimethylpropanoate
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCOC(=O)C(C)(C)C)OC
InChIInChI=1S/C21H42O4Si/c1-12-13-18(25-26(10,11)21(6,7)8)16(2)17(23-9)14-15-24-19(22)20(3,4)5/h12,16-18H,1,13-15H2,2-11H3/t16-,17+,18+/m0/s1
InChIKeyNFVNXSCLLONATF-RCCFBDPRSA-N
XLogP5.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.65
LogP ≤ 55.58
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

ethyl (4S)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-enoate
CID 12170568
2-[(2R,3S,6R)-3-methyl-6-(1-trimethylsilylprop-2-enyl)oxan-2-yl]ethyl 2,2-dimethylpropanoate
CID 14636389
[(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] propanoate
CID 155619149
[(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 155619172
[(E)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 173887725
[12-[Tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 173887726
[(E)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] propanoate
CID 173887734
[12-[Tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] propanoate
CID 173887735
[(2R,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enyl] 2,2-dimethylpropanoate
CID 10530545
[(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate
CID 10601001
[(E,3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate
CID 10766844
[(2R,3S,4R)-5-hydroxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enyl] 2,2-dimethylpropanoate
CID 10812479

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyloct-7-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyloct-7-enyl] 2,2-dimethylpropanoate (CID 10667904) is [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyloct-7-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyloct-7-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyloct-7-enyl] 2,2-dimethylpropanoate is C=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCOC(=O)C(C)(C)C)OC.
What is the InChIKey of [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyloct-7-enyl] 2,2-dimethylpropanoate?
The InChIKey is NFVNXSCLLONATF-RCCFBDPRSA-N. The full InChI is InChI=1S/C21H42O4Si/c1-12-13-18(25-26(10,11)21(6,7)8)16(2)17(23-9)14-15-24-19(22)20(3,4)5/h12,16-18H,1,13-15H2,2-11H3/t16-,17+,18+/m0/s1.
What are the key properties of [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyloct-7-enyl] 2,2-dimethylpropanoate?
[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyloct-7-enyl] 2,2-dimethylpropanoate has a molecular weight of 386.65 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyloct-7-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10667904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).