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

C16H34O3Si — CID 91516629

IUPAC(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol
SMILESCC=C[C@@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C16H34O3Si/c1-9-10-14(18)13(3)15(12(2)11-17)19-20(7,8)16(4,5)6/h9-10,12-15,17-18H,11H2,1-8H3/t12-,13-,14+,15-/m0/s1
InChIKeyQPRDVIVUNRNYSG-XQLPTFJDSA-N
MW302.53 g/mol
LogP3.58
Rot. Bonds7

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

(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol (PubChem CID 91516629) has the molecular formula C16H34O3Si and a molecular weight of 302.53 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol
PubChem CID91516629
Molecular FormulaC16H34O3Si
Molecular Weight302.53 g/mol
Exact Mass302.23
IUPAC Name(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol
SMILESCC=C[C@@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C16H34O3Si/c1-9-10-14(18)13(3)15(12(2)11-17)19-20(7,8)16(4,5)6/h9-10,12-15,17-18H,11H2,1-8H3/t12-,13-,14+,15-/m0/s1
InChIKeyQPRDVIVUNRNYSG-XQLPTFJDSA-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

(E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol
CID 59891823
(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol
CID 90954656
(2E,4R,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxyocta-2,6-dien-4-ol
CID 10706254
(2S,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5-triethylsilyloxydeca-7,9-dien-1-ol
CID 57352136
(2S,3R,4S,5S,6S,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-1-ol
CID 11474668
(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-ene-1,5-diol
CID 11728066
(5S,6R,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dien-1-ol
CID 90951994
(2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol
CID 139994433
(E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol
CID 10904310
(E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol
CID 158849082
(3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol
CID 91130793
6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-2-en-4-ol
CID 91552534

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol?
The IUPAC name of (2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol (CID 91516629) is (2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol.
What is the SMILES notation for (2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol?
The canonical SMILES for (2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol is CC=C[C@@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO.
What is the InChIKey of (2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol?
The InChIKey is QPRDVIVUNRNYSG-XQLPTFJDSA-N. The full InChI is InChI=1S/C16H34O3Si/c1-9-10-14(18)13(3)15(12(2)11-17)19-20(7,8)16(4,5)6/h9-10,12-15,17-18H,11H2,1-8H3/t12-,13-,14+,15-/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol?
(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-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)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol is sourced from PubChem (CID 91516629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).