(2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol

C16H34O3Si — CID 139994433

IUPAC(2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol
SMILESC=C(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C16H34O3Si/c1-11(2)15(13(4)14(18)12(3)10-17)19-20(8,9)16(5,6)7/h12-15,17-18H,1,10H2,2-9H3/t12-,13-,14-,15-/m0/s1
InChIKeyANQXJKBIJREJEX-AJNGGQMLSA-N
MW302.53 g/mol
LogP3.58
Rot. Bonds7

About (2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol

(2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol (PubChem CID 139994433) has the molecular formula C16H34O3Si and a molecular weight of 302.53 g/mol. Its IUPAC name is (2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol
PubChem CID139994433
Molecular FormulaC16H34O3Si
Molecular Weight302.53 g/mol
Exact Mass302.23
IUPAC Name(2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol
SMILESC=C(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C16H34O3Si/c1-11(2)15(13(4)14(18)12(3)10-17)19-20(8,9)16(5,6)7/h12-15,17-18H,1,10H2,2-9H3/t12-,13-,14-,15-/m0/s1
InChIKeyANQXJKBIJREJEX-AJNGGQMLSA-N
XLogP3.58
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.53
LogP ≤ 53.58
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

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(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol
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5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-en-3-ol
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1-[tert-butyl(dimethyl)silyl]oxyethanol
CID 22038232
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CID 10587455
tert-butyl-dimethyl-(2-methylhex-1-en-3-yloxy)silane
CID 101446444
(3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol
CID 91130793
(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-ene-1,5-diol
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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol?
The IUPAC name of (2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol (CID 139994433) is (2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol.
What is the SMILES notation for (2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol?
The canonical SMILES for (2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol is C=C(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O)[C@@H](C)CO.
What is the InChIKey of (2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol?
The InChIKey is ANQXJKBIJREJEX-AJNGGQMLSA-N. The full InChI is InChI=1S/C16H34O3Si/c1-11(2)15(13(4)14(18)12(3)10-17)19-20(8,9)16(5,6)7/h12-15,17-18H,1,10H2,2-9H3/t12-,13-,14-,15-/m0/s1.
What are the key properties of (2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol?
(2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol has a molecular weight of 302.53 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol is sourced from PubChem (CID 139994433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).