[(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate

C22H42O3Si — CID 11292014

IUPAC[(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate
SMILESC=C(COC(C)=O)C[C@H](C)[C@H](/C=C/[C@@H](C)CCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O3Si/c1-11-12-17(2)13-14-21(25-26(9,10)22(6,7)8)19(4)15-18(3)16-24-20(5)23/h13-14,17,19,21H,3,11-12,15-16H2,1-2,4-10H3/b14-13+/t17-,19-,21-/m0/s1
InChIKeyIOYSGHORNUSERV-LUZHQYSRSA-N
MW382.66 g/mol
LogP6.51
Rot. Bonds11

About [(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate

[(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate (PubChem CID 11292014) has the molecular formula C22H42O3Si and a molecular weight of 382.66 g/mol. Its IUPAC name is [(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate.

Molecular Properties

Compound Name[(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate
PubChem CID11292014
Molecular FormulaC22H42O3Si
Molecular Weight382.66 g/mol
Exact Mass382.29
IUPAC Name[(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate
SMILESC=C(COC(C)=O)C[C@H](C)[C@H](/C=C/[C@@H](C)CCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O3Si/c1-11-12-17(2)13-14-21(25-26(9,10)22(6,7)8)19(4)15-18(3)16-24-20(5)23/h13-14,17,19,21H,3,11-12,15-16H2,1-2,4-10H3/b14-13+/t17-,19-,21-/m0/s1
InChIKeyIOYSGHORNUSERV-LUZHQYSRSA-N
XLogP6.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 56.51
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,4S)-4-acetyloxy-8-[tert-butyl(dimethyl)silyl]oxy-3-iodooct-2-enyl] acetate
CID 46188085
[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl acetate
CID 71817034
ethyl (2Z)-2-[(2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-prop-1-en-2-ylcyclopentylidene]acetate
CID 101012135
[(2E)-2-[(2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentylidene]ethyl] acetate
CID 101909751
Ethyl (2e,5s)-7-{[t-butyl(dimethyl)silyloxy]-methyl}-5-methylocta-2,7-dienoate
CID 129756222
[(Z,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate
CID 134935065
[(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate
CID 138983040
[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate
CID 164674453
propan-2-yl (Z)-7-[(2R,3S,4R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-4-methyloxolan-3-yl]hept-4-enoate
CID 59906165
ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate
CID 140765672
ethyl (2E,4E,6E,8E,10E,13R,15S)-15-[tert-butyl(dimethyl)silyl]oxy-4,6,10,13-tetramethylhexadeca-2,4,6,8,10-pentaenoate
CID 173556377
ethyl (2E,4E,6E,8E,10E,12R,13S)-12-[tert-butyl(dimethyl)silyl]oxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate
CID 173556433

Frequently Asked Questions

What is the IUPAC name of [(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate?
The IUPAC name of [(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate (CID 11292014) is [(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate.
What is the SMILES notation for [(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate?
The canonical SMILES for [(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate is C=C(COC(C)=O)C[C@H](C)[C@H](/C=C/[C@@H](C)CCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate?
The InChIKey is IOYSGHORNUSERV-LUZHQYSRSA-N. The full InChI is InChI=1S/C22H42O3Si/c1-11-12-17(2)13-14-21(25-26(9,10)22(6,7)8)19(4)15-18(3)16-24-20(5)23/h13-14,17,19,21H,3,11-12,15-16H2,1-2,4-10H3/b14-13+/t17-,19-,21-/m0/s1.
What are the key properties of [(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate?
[(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate has a molecular weight of 382.66 g/mol, XLogP of 6.51, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate is sourced from PubChem (CID 11292014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).