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

C28H60O6Si — CID 159588131

IUPAC(E,2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol;methane;(E,2S,3S,4S,5R)-3-methoxy-2,4-dimethyloct-6-ene-1,5-diol
SMILESC.C/C=C/[C@@H](O)[C@H](C)[C@@H](OC)[C@@H](C)CO.C/C=C/[C@@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C16H34O3Si.C11H22O3.CH4/c1-9-10-14(18)13(3)15(12(2)11-17)19-20(7,8)16(4,5)6;1-5-6-10(13)9(3)11(14-4)8(2)7-12;/h9-10,12-15,17-18H,11H2,1-8H3;5-6,8-13H,7H2,1-4H3;1H4/b10-9+;6-5+;/t12-,13-,14+,15-;8-,9-,10+,11-;/m00./s1
InChIKeyMJWSGVWIUWRODI-DNPSFOKHSA-N
MW520.87 g/mol
LogP5.42
Rot. Bonds13

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

(E,2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol;methane;(E,2S,3S,4S,5R)-3-methoxy-2,4-dimethyloct-6-ene-1,5-diol (PubChem CID 159588131) has the molecular formula C28H60O6Si and a molecular weight of 520.87 g/mol. Its IUPAC name is (E,2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol;methane;(E,2S,3S,4S,5R)-3-methoxy-2,4-dimethyloct-6-ene-1,5-diol.

Molecular Properties

Compound Name(E,2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol;methane;(E,2S,3S,4S,5R)-3-methoxy-2,4-dimethyloct-6-ene-1,5-diol
PubChem CID159588131
Molecular FormulaC28H60O6Si
Molecular Weight520.87 g/mol
Exact Mass520.42
IUPAC Name(E,2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol;methane;(E,2S,3S,4S,5R)-3-methoxy-2,4-dimethyloct-6-ene-1,5-diol
SMILESC.C/C=C/[C@@H](O)[C@H](C)[C@@H](OC)[C@@H](C)CO.C/C=C/[C@@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C16H34O3Si.C11H22O3.CH4/c1-9-10-14(18)13(3)15(12(2)11-17)19-20(7,8)16(4,5)6;1-5-6-10(13)9(3)11(14-4)8(2)7-12;/h9-10,12-15,17-18H,11H2,1-8H3;5-6,8-13H,7H2,1-4H3;1H4/b10-9+;6-5+;/t12-,13-,14+,15-;8-,9-,10+,11-;/m00./s1
InChIKeyMJWSGVWIUWRODI-DNPSFOKHSA-N
XLogP5.42
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.87
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol;methane;(E,2S,3S,4S,5R)-3-methoxy-2,4-dimethyloct-6-ene-1,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,2S,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-6-ene-3,5-diol
CID 11196999
(1R,4R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-ol
CID 11255806
(1S,4S)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-ol
CID 11782315
(1S,4R,6R)-4-ethenyl-6-methyl-3-trimethylsilyloxycyclohex-2-en-1-ol
CID 12771827
(1E,3S,4S,7Z)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclohexyl-4-methyldeca-1,7-dien-3-ol
CID 14447627
(4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-1-en-3-ol
CID 16006964
(E,4S,5S,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-2-ene-4,6-diol
CID 44604556
(E,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-4-en-3-ol
CID 102289951
(E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxydodec-6-ene-1,9-diol
CID 134837176
(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-en-1-ol
CID 134856951
(E,2R,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-ol
CID 134865998
(4E,6R,7S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,8-dimethyldeca-1,4-dien-3-ol
CID 134875286

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol;methane;(E,2S,3S,4S,5R)-3-methoxy-2,4-dimethyloct-6-ene-1,5-diol?
The IUPAC name of (E,2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol;methane;(E,2S,3S,4S,5R)-3-methoxy-2,4-dimethyloct-6-ene-1,5-diol (CID 159588131) is (E,2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol;methane;(E,2S,3S,4S,5R)-3-methoxy-2,4-dimethyloct-6-ene-1,5-diol.
What is the SMILES notation for (E,2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol;methane;(E,2S,3S,4S,5R)-3-methoxy-2,4-dimethyloct-6-ene-1,5-diol?
The canonical SMILES for (E,2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol;methane;(E,2S,3S,4S,5R)-3-methoxy-2,4-dimethyloct-6-ene-1,5-diol is C.C/C=C/[C@@H](O)[C@H](C)[C@@H](OC)[C@@H](C)CO.C/C=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 (E,2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol;methane;(E,2S,3S,4S,5R)-3-methoxy-2,4-dimethyloct-6-ene-1,5-diol?
The InChIKey is MJWSGVWIUWRODI-DNPSFOKHSA-N. The full InChI is InChI=1S/C16H34O3Si.C11H22O3.CH4/c1-9-10-14(18)13(3)15(12(2)11-17)19-20(7,8)16(4,5)6;1-5-6-10(13)9(3)11(14-4)8(2)7-12;/h9-10,12-15,17-18H,11H2,1-8H3;5-6,8-13H,7H2,1-4H3;1H4/b10-9+;6-5+;/t12-,13-,14+,15-;8-,9-,10+,11-;/m00./s1.
What are the key properties of (E,2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol;methane;(E,2S,3S,4S,5R)-3-methoxy-2,4-dimethyloct-6-ene-1,5-diol?
(E,2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol;methane;(E,2S,3S,4S,5R)-3-methoxy-2,4-dimethyloct-6-ene-1,5-diol has a molecular weight of 520.87 g/mol, XLogP of 5.42, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol;methane;(E,2S,3S,4S,5R)-3-methoxy-2,4-dimethyloct-6-ene-1,5-diol is sourced from PubChem (CID 159588131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).