(1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane

C28H52O6 — CID 92962860

IUPAC(1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane
SMILESCC(C)(C)[C@H]1CC[C@H]2OCCOCCO[C@@H]3C[C@@H](C(C)(C)C)CC[C@@H]3OCCOCCO[C@H]2C1
InChIInChI=1S/C28H52O6/c1-27(2,3)21-7-9-23-25(19-21)33-17-13-29-12-16-32-24-10-8-22(28(4,5)6)20-26(24)34-18-14-30-11-15-31-23/h21-26H,7-20H2,1-6H3/t21-,22-,23-,24+,25+,26-/m0/s1
InChIKeyQQCYFUYEXBIXFJ-HILHYHTASA-N
MW484.72 g/mol
LogP5.27
Rot. Bonds

About (1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane

(1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane (PubChem CID 92962860) has the molecular formula C28H52O6 and a molecular weight of 484.72 g/mol. Its IUPAC name is (1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane.

Molecular Properties

Compound Name(1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane
PubChem CID92962860
Molecular FormulaC28H52O6
Molecular Weight484.72 g/mol
Exact Mass484.38
IUPAC Name(1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane
SMILESCC(C)(C)[C@H]1CC[C@H]2OCCOCCO[C@@H]3C[C@@H](C(C)(C)C)CC[C@@H]3OCCOCCO[C@H]2C1
InChIInChI=1S/C28H52O6/c1-27(2,3)21-7-9-23-25(19-21)33-17-13-29-12-16-32-24-10-8-22(28(4,5)6)20-26(24)34-18-14-30-11-15-31-23/h21-26H,7-20H2,1-6H3/t21-,22-,23-,24+,25+,26-/m0/s1
InChIKeyQQCYFUYEXBIXFJ-HILHYHTASA-N
XLogP5.27
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane with MolForge

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Related Compounds

(1R,9S,11R,14R,22S,25S)-11,25-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane
CID 92846695
(1S,9S,11S,14R,22R,24R)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane
CID 92962859
11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane
CID 89050077
17-methyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane
CID 14045652
(3aS,5S,6aS)-5-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 58853131
5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 135209925
(1S,9R,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane
CID 10959677
1,3-ditert-butylcyclopentane;ethane
CID 161179598
20-(chloromethyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosane
CID 140562311
2-(4-tert-butylcyclohexyl)oxirane
CID 104575962
[4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine
CID 81011372
3,6,9,12,15,18,21,24-octaoxabicyclo[12.10.0]tetracosane
CID 552594

Frequently Asked Questions

What is the IUPAC name of (1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane?
The IUPAC name of (1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane (CID 92962860) is (1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane.
What is the SMILES notation for (1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane?
The canonical SMILES for (1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane is CC(C)(C)[C@H]1CC[C@H]2OCCOCCO[C@@H]3C[C@@H](C(C)(C)C)CC[C@@H]3OCCOCCO[C@H]2C1.
What is the InChIKey of (1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane?
The InChIKey is QQCYFUYEXBIXFJ-HILHYHTASA-N. The full InChI is InChI=1S/C28H52O6/c1-27(2,3)21-7-9-23-25(19-21)33-17-13-29-12-16-32-24-10-8-22(28(4,5)6)20-26(24)34-18-14-30-11-15-31-23/h21-26H,7-20H2,1-6H3/t21-,22-,23-,24+,25+,26-/m0/s1.
What are the key properties of (1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane?
(1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane has a molecular weight of 484.72 g/mol, XLogP of 5.27, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane is sourced from PubChem (CID 92962860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).