(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxolan-2-yl]undec-2-yn-1-ol

C26H48O4Si — CID 11961401

IUPAC(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxolan-2-yl]undec-2-yn-1-ol
SMILESCCCCCCCCC#C[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H](CO[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C26H48O4Si/c1-7-8-9-10-11-12-13-14-15-22(27)23-18-19-25(30-23)24-17-16-21(29-24)20-28-31(5,6)26(2,3)4/h21-25,27H,7-13,16-20H2,1-6H3/t21-,22+,23-,24-,25-/m1/s1
InChIKeyCWVGUTSOILYXAA-QERLCLQCSA-N
MW452.75 g/mol
LogP6.22
Rot. Bonds11

About (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxolan-2-yl]undec-2-yn-1-ol

(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxolan-2-yl]undec-2-yn-1-ol (PubChem CID 11961401) has the molecular formula C26H48O4Si and a molecular weight of 452.75 g/mol. Its IUPAC name is (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxolan-2-yl]undec-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxolan-2-yl]undec-2-yn-1-ol
PubChem CID11961401
Molecular FormulaC26H48O4Si
Molecular Weight452.75 g/mol
Exact Mass452.33
IUPAC Name(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxolan-2-yl]undec-2-yn-1-ol
SMILESCCCCCCCCC#C[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H](CO[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C26H48O4Si/c1-7-8-9-10-11-12-13-14-15-22(27)23-18-19-25(30-23)24-17-16-21(29-24)20-28-31(5,6)26(2,3)4/h21-25,27H,7-13,16-20H2,1-6H3/t21-,22+,23-,24-,25-/m1/s1
InChIKeyCWVGUTSOILYXAA-QERLCLQCSA-N
XLogP6.22
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 56.22
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxolan-2-yl]undec-2-yn-1-ol?
The IUPAC name of (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxolan-2-yl]undec-2-yn-1-ol (CID 11961401) is (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxolan-2-yl]undec-2-yn-1-ol.
What is the SMILES notation for (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxolan-2-yl]undec-2-yn-1-ol?
The canonical SMILES for (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxolan-2-yl]undec-2-yn-1-ol is CCCCCCCCC#C[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H](CO[Si](C)(C)C(C)(C)C)O2)O1.
What is the InChIKey of (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxolan-2-yl]undec-2-yn-1-ol?
The InChIKey is CWVGUTSOILYXAA-QERLCLQCSA-N. The full InChI is InChI=1S/C26H48O4Si/c1-7-8-9-10-11-12-13-14-15-22(27)23-18-19-25(30-23)24-17-16-21(29-24)20-28-31(5,6)26(2,3)4/h21-25,27H,7-13,16-20H2,1-6H3/t21-,22+,23-,24-,25-/m1/s1.
What are the key properties of (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxolan-2-yl]undec-2-yn-1-ol?
(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxolan-2-yl]undec-2-yn-1-ol has a molecular weight of 452.75 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxolan-2-yl]undec-2-yn-1-ol is sourced from PubChem (CID 11961401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).