(1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol

C29H56O4Si — CID 11179481

IUPAC(1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C29H56O4Si/c1-8-10-11-12-13-14-15-16-18-28(33-34(6,7)29(3,4)5)27-22-21-26(32-27)25-20-19-24(31-25)23(30)17-9-2/h9,23-28,30H,2,8,10-22H2,1,3-7H3/t23-,24-,25+,26+,27-,28+/m1/s1
InChIKeyWAOFVYOKKACZEZ-NUFRCSJQSA-N
MW496.85 g/mol
LogP7.94
Rot. Bonds16

About (1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol

(1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol (PubChem CID 11179481) has the molecular formula C29H56O4Si and a molecular weight of 496.85 g/mol. Its IUPAC name is (1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol
PubChem CID11179481
Molecular FormulaC29H56O4Si
Molecular Weight496.85 g/mol
Exact Mass496.39
IUPAC Name(1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C29H56O4Si/c1-8-10-11-12-13-14-15-16-18-28(33-34(6,7)29(3,4)5)27-22-21-26(32-27)25-20-19-24(31-25)23(30)17-9-2/h9,23-28,30H,2,8,10-22H2,1,3-7H3/t23-,24-,25+,26+,27-,28+/m1/s1
InChIKeyWAOFVYOKKACZEZ-NUFRCSJQSA-N
XLogP7.94
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.85
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol?
The IUPAC name of (1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol (CID 11179481) is (1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol.
What is the SMILES notation for (1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol?
The canonical SMILES for (1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol is C=CC[C@@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O2)O1.
What is the InChIKey of (1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol?
The InChIKey is WAOFVYOKKACZEZ-NUFRCSJQSA-N. The full InChI is InChI=1S/C29H56O4Si/c1-8-10-11-12-13-14-15-16-18-28(33-34(6,7)29(3,4)5)27-22-21-26(32-27)25-20-19-24(31-25)23(30)17-9-2/h9,23-28,30H,2,8,10-22H2,1,3-7H3/t23-,24-,25+,26+,27-,28+/m1/s1.
What are the key properties of (1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol?
(1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol has a molecular weight of 496.85 g/mol, XLogP of 7.94, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol is sourced from PubChem (CID 11179481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).