(2S,3Z,6S)-1-[tert-butyl(dimethyl)silyl]oxyocta-3,7-diene-2,6-diol

C14H28O3Si — CID 10540140

IUPAC(2S,3Z,6S)-1-[tert-butyl(dimethyl)silyl]oxyocta-3,7-diene-2,6-diol
SMILESC=C[C@@H](O)C/C=C\[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O3Si/c1-7-12(15)9-8-10-13(16)11-17-18(5,6)14(2,3)4/h7-8,10,12-13,15-16H,1,9,11H2,2-6H3/b10-8-/t12-,13+/m1/s1
InChIKeyMYKGIXWPSKZAAL-JPYZIQITSA-N
MW272.46 g/mol
LogP2.86
Rot. Bonds7

About (2S,3Z,6S)-1-[tert-butyl(dimethyl)silyl]oxyocta-3,7-diene-2,6-diol

(2S,3Z,6S)-1-[tert-butyl(dimethyl)silyl]oxyocta-3,7-diene-2,6-diol (PubChem CID 10540140) has the molecular formula C14H28O3Si and a molecular weight of 272.46 g/mol. Its IUPAC name is (2S,3Z,6S)-1-[tert-butyl(dimethyl)silyl]oxyocta-3,7-diene-2,6-diol.

Molecular Properties

Compound Name(2S,3Z,6S)-1-[tert-butyl(dimethyl)silyl]oxyocta-3,7-diene-2,6-diol
PubChem CID10540140
Molecular FormulaC14H28O3Si
Molecular Weight272.46 g/mol
Exact Mass272.18
IUPAC Name(2S,3Z,6S)-1-[tert-butyl(dimethyl)silyl]oxyocta-3,7-diene-2,6-diol
SMILESC=C[C@@H](O)C/C=C\[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O3Si/c1-7-12(15)9-8-10-13(16)11-17-18(5,6)14(2,3)4/h7-8,10,12-13,15-16H,1,9,11H2,2-6H3/b10-8-/t12-,13+/m1/s1
InChIKeyMYKGIXWPSKZAAL-JPYZIQITSA-N
XLogP2.86
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
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

(Z,2S,6R)-1-[tert-butyl(dimethyl)silyl]oxyoct-3-ene-2,6-diol
CID 10707504
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-trichlorostannylpent-3-en-2-ol
CID 10646755
(2S)-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-ol
CID 11148647
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxybut-3-en-2-ol
CID 102511744
(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-en-3-ol
CID 11276618
(3R)-6-[tert-butyl(dimethyl)silyl]oxyhex-1-en-3-ol
CID 45101596
nona-1,5-diene-3,7-diol
CID 57057192
(E)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbut-3-en-2-ol
CID 11587217
tert-butyl-[(2S,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-3,4-dimethylhept-6-enoxy]-dimethylsilane
CID 11102001
tert-butyl-(2-ethylbut-3-enoxy)-dimethylsilane
CID 86646162
[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102073389
1-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 13175134

Frequently Asked Questions

What is the IUPAC name of (2S,3Z,6S)-1-[tert-butyl(dimethyl)silyl]oxyocta-3,7-diene-2,6-diol?
The IUPAC name of (2S,3Z,6S)-1-[tert-butyl(dimethyl)silyl]oxyocta-3,7-diene-2,6-diol (CID 10540140) is (2S,3Z,6S)-1-[tert-butyl(dimethyl)silyl]oxyocta-3,7-diene-2,6-diol.
What is the SMILES notation for (2S,3Z,6S)-1-[tert-butyl(dimethyl)silyl]oxyocta-3,7-diene-2,6-diol?
The canonical SMILES for (2S,3Z,6S)-1-[tert-butyl(dimethyl)silyl]oxyocta-3,7-diene-2,6-diol is C=C[C@@H](O)C/C=C\[C@H](O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3Z,6S)-1-[tert-butyl(dimethyl)silyl]oxyocta-3,7-diene-2,6-diol?
The InChIKey is MYKGIXWPSKZAAL-JPYZIQITSA-N. The full InChI is InChI=1S/C14H28O3Si/c1-7-12(15)9-8-10-13(16)11-17-18(5,6)14(2,3)4/h7-8,10,12-13,15-16H,1,9,11H2,2-6H3/b10-8-/t12-,13+/m1/s1.
What are the key properties of (2S,3Z,6S)-1-[tert-butyl(dimethyl)silyl]oxyocta-3,7-diene-2,6-diol?
(2S,3Z,6S)-1-[tert-butyl(dimethyl)silyl]oxyocta-3,7-diene-2,6-diol has a molecular weight of 272.46 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3Z,6S)-1-[tert-butyl(dimethyl)silyl]oxyocta-3,7-diene-2,6-diol is sourced from PubChem (CID 10540140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).