(1R,9S,11R,14R,22S,25S)-11,25-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane

C28H52O6 — CID 92846695

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

About (1R,9S,11R,14R,22S,25S)-11,25-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane

(1R,9S,11R,14R,22S,25S)-11,25-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane (PubChem CID 92846695) has the molecular formula C28H52O6 and a molecular weight of 484.72 g/mol. Its IUPAC name is (1R,9S,11R,14R,22S,25S)-11,25-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane.

Molecular Properties

Compound Name(1R,9S,11R,14R,22S,25S)-11,25-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane
PubChem CID92846695
Molecular FormulaC28H52O6
Molecular Weight484.72 g/mol
Exact Mass484.38
IUPAC Name(1R,9S,11R,14R,22S,25S)-11,25-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]3CC[C@H](C(C)(C)C)C[C@H]3OCCOCCO[C@H]2C1
InChIInChI=1S/C28H52O6/c1-27(2,3)21-7-9-23-25(19-21)33-17-13-30-14-18-34-26-20-22(28(4,5)6)8-10-24(26)32-16-12-29-11-15-31-23/h21-26H,7-20H2,1-6H3/t21-,22+,23-,24+,25+,26-
InChIKeySHJRQDXUSZYABF-WSBSSDNKSA-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 (1R,9S,11R,14R,22S,25S)-11,25-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,11R,14R,22S,25S)-11,25-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane?
The IUPAC name of (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) is (1R,9S,11R,14R,22S,25S)-11,25-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane.
What is the SMILES notation for (1R,9S,11R,14R,22S,25S)-11,25-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane?
The canonical SMILES for (1R,9S,11R,14R,22S,25S)-11,25-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]3CC[C@H](C(C)(C)C)C[C@H]3OCCOCCO[C@H]2C1.
What is the InChIKey of (1R,9S,11R,14R,22S,25S)-11,25-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane?
The InChIKey is SHJRQDXUSZYABF-WSBSSDNKSA-N. The full InChI is InChI=1S/C28H52O6/c1-27(2,3)21-7-9-23-25(19-21)33-17-13-30-14-18-34-26-20-22(28(4,5)6)8-10-24(26)32-16-12-29-11-15-31-23/h21-26H,7-20H2,1-6H3/t21-,22+,23-,24+,25+,26-.
What are the key properties of (1R,9S,11R,14R,22S,25S)-11,25-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane?
(1R,9S,11R,14R,22S,25S)-11,25-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 (1R,9S,11R,14R,22S,25S)-11,25-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane is sourced from PubChem (CID 92846695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).