(E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol

C17H32O3Si — CID 166448938

IUPAC(E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol
SMILESC/C(C#C[C@H](C)O)=C\C[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-13(9-11-14(2)18)10-12-16(19)15(3)20-21(7,8)17(4,5)6/h10,14-16,18-19H,12H2,1-8H3/b13-10+/t14-,15-,16+/m0/s1
InChIKeyOURLLIPHPVQYNM-FQKMVKHXSA-N
MW312.53 g/mol
LogP3.48
Rot. Bonds5

About (E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol

(E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol (PubChem CID 166448938) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is (E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol.

Molecular Properties

Compound Name(E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol
PubChem CID166448938
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name(E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol
SMILESC/C(C#C[C@H](C)O)=C\C[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-13(9-11-14(2)18)10-12-16(19)15(3)20-21(7,8)17(4,5)6/h10,14-16,18-19H,12H2,1-8H3/b13-10+/t14-,15-,16+/m0/s1
InChIKeyOURLLIPHPVQYNM-FQKMVKHXSA-N
XLogP3.48
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol with MolForge

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Related Compounds

(Z,2R,3S)-3-methyl-1-tri(propan-2-yl)silyloxyhex-4-en-2-ol
CID 10968145
(3E)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-3,6-dien-2-ol
CID 14494227
(2S,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxydeca-4,7-dien-1-ol
CID 23661055
(Z,5S)-1-tri(propan-2-yl)silylnon-7-en-1-yn-5-ol
CID 42636689
(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-ol
CID 102518304
(2S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyldeca-4,8-diene-2,7-diol
CID 123540959
(R)-1-(tert-Butyldimethylsilyloxy)docos-4-en-2-ol
CID 124220492
(R)-2-(tert-Butyldimethylsilyloxy)docos-4-en-1-ol
CID 124220503
(6E,10E)-7,11,15-trimethyl-5-tri(propan-2-yl)silyloxyhexadeca-6,10,14-trien-2-yn-1-ol
CID 134875012
(6Z,10Z)-7,11,15-trimethyl-1-trimethylsilylhexadeca-6,10,14-trien-1-yn-3-ol
CID 134880944
(E)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylnon-3-en-5-yne-2,7-diol
CID 134887719
(E,2R,6S)-2,4-dimethyl-6-tri(propan-2-yl)silyloxynon-3-en-1-ol
CID 135014071

Frequently Asked Questions

What is the IUPAC name of (E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol?
The IUPAC name of (E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol (CID 166448938) is (E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol.
What is the SMILES notation for (E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol?
The canonical SMILES for (E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol is C/C(C#C[C@H](C)O)=C\C[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol?
The InChIKey is OURLLIPHPVQYNM-FQKMVKHXSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-13(9-11-14(2)18)10-12-16(19)15(3)20-21(7,8)17(4,5)6/h10,14-16,18-19H,12H2,1-8H3/b13-10+/t14-,15-,16+/m0/s1.
What are the key properties of (E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol?
(E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol has a molecular weight of 312.53 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol is sourced from PubChem (CID 166448938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).