[(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate

C22H42O5Si — CID 10573856

IUPAC[(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate
SMILESCCCC[C@H](OC(C)=O)[C@H](/C=C\CCCCO[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C22H42O5Si/c1-9-10-15-20(26-18(2)23)21(27-19(3)24)16-13-11-12-14-17-25-28(7,8)22(4,5)6/h13,16,20-21H,9-12,14-15,17H2,1-8H3/b16-13-/t20-,21-/m0/s1
InChIKeyKUACRTVGAHKMQH-LVZCCVJJSA-N
MW414.66 g/mol
LogP5.79
Rot. Bonds13

About [(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate

[(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate (PubChem CID 10573856) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is [(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate.

Molecular Properties

Compound Name[(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate
PubChem CID10573856
Molecular FormulaC22H42O5Si
Molecular Weight414.66 g/mol
Exact Mass414.28
IUPAC Name[(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate
SMILESCCCC[C@H](OC(C)=O)[C@H](/C=C\CCCCO[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C22H42O5Si/c1-9-10-15-20(26-18(2)23)21(27-19(3)24)16-13-11-12-14-17-25-28(7,8)22(4,5)6/h13,16,20-21H,9-12,14-15,17H2,1-8H3/b16-13-/t20-,21-/m0/s1
InChIKeyKUACRTVGAHKMQH-LVZCCVJJSA-N
XLogP5.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 55.79
H-Bond Donors ≤ 50
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'}

Analyze [(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate with MolForge

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Related Compounds

(Z,5S,6S)-12-[tert-butyl(dimethyl)silyl]oxydodec-7-ene-5,6-diol
CID 10853935
[(6S)-16-[tert-butyl(dimethyl)silyl]oxyhexadecan-6-yl] acetate
CID 10669508
tert-butyl-dimethyl-[(E)-octadec-6-enoxy]silane
CID 6430282
tert-butyl-dimethyl-[(Z)-tetracos-15-enoxy]silane
CID 6430267
tert-butyl-[(Z)-icos-5-enoxy]-dimethylsilane
CID 6430269
[6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate
CID 11580562
(E)-11-[tert-butyl(dimethyl)silyl]oxy-1-tributylstannylundec-2-en-1-ol
CID 10555379
[6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate
CID 102354775
(E)-11-[tert-butyl(dimethyl)silyl]oxyundec-2-enoic acid
CID 87313123
18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 162391434
tert-butyl-[(10E,12Z)-hexadeca-10,12-dienoxy]-dimethylsilane
CID 11371613
(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-tributylstannylhex-2-en-1-ol
CID 10815797

Frequently Asked Questions

What is the IUPAC name of [(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate?
The IUPAC name of [(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate (CID 10573856) is [(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate.
What is the SMILES notation for [(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate?
The canonical SMILES for [(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate is CCCC[C@H](OC(C)=O)[C@H](/C=C\CCCCO[Si](C)(C)C(C)(C)C)OC(C)=O.
What is the InChIKey of [(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate?
The InChIKey is KUACRTVGAHKMQH-LVZCCVJJSA-N. The full InChI is InChI=1S/C22H42O5Si/c1-9-10-15-20(26-18(2)23)21(27-19(3)24)16-13-11-12-14-17-25-28(7,8)22(4,5)6/h13,16,20-21H,9-12,14-15,17H2,1-8H3/b16-13-/t20-,21-/m0/s1.
What are the key properties of [(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate?
[(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate has a molecular weight of 414.66 g/mol, XLogP of 5.79, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate is sourced from PubChem (CID 10573856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).