(1R)-1-[(2S,5R)-5-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-(3-trimethylsilylprop-2-ynyl)oxolan-2-yl]undecan-1-ol

C26H48O4Si — CID 67768696

IUPAC(1R)-1-[(2S,5R)-5-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-(3-trimethylsilylprop-2-ynyl)oxolan-2-yl]undecan-1-ol
SMILESCCCCCCCCCC[C@@H](O)[C@@]1(CC#C[Si](C)(C)C)CC[C@H]([C@H]2CC[C@H](CO)O2)O1
InChIInChI=1S/C26H48O4Si/c1-5-6-7-8-9-10-11-12-14-25(28)26(18-13-20-31(2,3)4)19-17-24(30-26)23-16-15-22(21-27)29-23/h22-25,27-28H,5-12,14-19,21H2,1-4H3/t22-,23-,24-,25-,26-/m1/s1
InChIKeyJFTIHABOCDYLCX-ZFXZZAOISA-N
MW452.75 g/mol
LogP5.61
Rot. Bonds13

About (1R)-1-[(2S,5R)-5-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-(3-trimethylsilylprop-2-ynyl)oxolan-2-yl]undecan-1-ol

(1R)-1-[(2S,5R)-5-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-(3-trimethylsilylprop-2-ynyl)oxolan-2-yl]undecan-1-ol (PubChem CID 67768696) has the molecular formula C26H48O4Si and a molecular weight of 452.75 g/mol. Its IUPAC name is (1R)-1-[(2S,5R)-5-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-(3-trimethylsilylprop-2-ynyl)oxolan-2-yl]undecan-1-ol.

Molecular Properties

Compound Name(1R)-1-[(2S,5R)-5-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-(3-trimethylsilylprop-2-ynyl)oxolan-2-yl]undecan-1-ol
PubChem CID67768696
Molecular FormulaC26H48O4Si
Molecular Weight452.75 g/mol
Exact Mass452.33
IUPAC Name(1R)-1-[(2S,5R)-5-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-(3-trimethylsilylprop-2-ynyl)oxolan-2-yl]undecan-1-ol
SMILESCCCCCCCCCC[C@@H](O)[C@@]1(CC#C[Si](C)(C)C)CC[C@H]([C@H]2CC[C@H](CO)O2)O1
InChIInChI=1S/C26H48O4Si/c1-5-6-7-8-9-10-11-12-14-25(28)26(18-13-20-31(2,3)4)19-17-24(30-26)23-16-15-22(21-27)29-23/h22-25,27-28H,5-12,14-19,21H2,1-4H3/t22-,23-,24-,25-,26-/m1/s1
InChIKeyJFTIHABOCDYLCX-ZFXZZAOISA-N
XLogP5.61
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 55.61
H-Bond Donors ≤ 52
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 (1R)-1-[(2S,5R)-5-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-(3-trimethylsilylprop-2-ynyl)oxolan-2-yl]undecan-1-ol?
The IUPAC name of (1R)-1-[(2S,5R)-5-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-(3-trimethylsilylprop-2-ynyl)oxolan-2-yl]undecan-1-ol (CID 67768696) is (1R)-1-[(2S,5R)-5-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-(3-trimethylsilylprop-2-ynyl)oxolan-2-yl]undecan-1-ol.
What is the SMILES notation for (1R)-1-[(2S,5R)-5-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-(3-trimethylsilylprop-2-ynyl)oxolan-2-yl]undecan-1-ol?
The canonical SMILES for (1R)-1-[(2S,5R)-5-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-(3-trimethylsilylprop-2-ynyl)oxolan-2-yl]undecan-1-ol is CCCCCCCCCC[C@@H](O)[C@@]1(CC#C[Si](C)(C)C)CC[C@H]([C@H]2CC[C@H](CO)O2)O1.
What is the InChIKey of (1R)-1-[(2S,5R)-5-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-(3-trimethylsilylprop-2-ynyl)oxolan-2-yl]undecan-1-ol?
The InChIKey is JFTIHABOCDYLCX-ZFXZZAOISA-N. The full InChI is InChI=1S/C26H48O4Si/c1-5-6-7-8-9-10-11-12-14-25(28)26(18-13-20-31(2,3)4)19-17-24(30-26)23-16-15-22(21-27)29-23/h22-25,27-28H,5-12,14-19,21H2,1-4H3/t22-,23-,24-,25-,26-/m1/s1.
What are the key properties of (1R)-1-[(2S,5R)-5-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-(3-trimethylsilylprop-2-ynyl)oxolan-2-yl]undecan-1-ol?
(1R)-1-[(2S,5R)-5-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-(3-trimethylsilylprop-2-ynyl)oxolan-2-yl]undecan-1-ol has a molecular weight of 452.75 g/mol, XLogP of 5.61, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,5R)-5-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-(3-trimethylsilylprop-2-ynyl)oxolan-2-yl]undecan-1-ol is sourced from PubChem (CID 67768696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).