11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane

C30H56O6 — CID 89050077

IUPAC11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane
SMILESCC(C)(C)C1CCC2OCCOCCOC3CCC(C)(C(C)(C)C)CCC3OCCOCCOC2C1
InChIInChI=1S/C30H56O6/c1-28(2,3)23-8-9-24-27(22-23)36-21-17-32-16-20-35-26-11-13-30(7,29(4,5)6)12-10-25(26)34-19-15-31-14-18-33-24/h23-27H,8-22H2,1-7H3
InChIKeyXORVLWQQTBLIMG-UHFFFAOYSA-N
MW512.77 g/mol
LogP6.05
Rot. Bonds

About 11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane

11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane (PubChem CID 89050077) has the molecular formula C30H56O6 and a molecular weight of 512.77 g/mol. Its IUPAC name is 11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane.

Molecular Properties

Compound Name11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane
PubChem CID89050077
Molecular FormulaC30H56O6
Molecular Weight512.77 g/mol
Exact Mass512.41
IUPAC Name11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane
SMILESCC(C)(C)C1CCC2OCCOCCOC3CCC(C)(C(C)(C)C)CCC3OCCOCCOC2C1
InChIInChI=1S/C30H56O6/c1-28(2,3)23-8-9-24-27(22-23)36-21-17-32-16-20-35-26-11-13-30(7,29(4,5)6)12-10-25(26)34-19-15-31-14-18-33-24/h23-27H,8-22H2,1-7H3
InChIKeyXORVLWQQTBLIMG-UHFFFAOYSA-N
XLogP6.05
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.77
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane with MolForge

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Related Compounds

(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
(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
17-methyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane
CID 14045652
5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 135209925
(3aS,5S,6aS)-5-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 58853131
6-tert-butyl-4'-methylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]
CID 63399358
6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]
CID 62521796
(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
7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane
CID 158888634

Frequently Asked Questions

What is the IUPAC name of 11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane?
The IUPAC name of 11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane (CID 89050077) is 11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane.
What is the SMILES notation for 11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane?
The canonical SMILES for 11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane is CC(C)(C)C1CCC2OCCOCCOC3CCC(C)(C(C)(C)C)CCC3OCCOCCOC2C1.
What is the InChIKey of 11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane?
The InChIKey is XORVLWQQTBLIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O6/c1-28(2,3)23-8-9-24-27(22-23)36-21-17-32-16-20-35-26-11-13-30(7,29(4,5)6)12-10-25(26)34-19-15-31-14-18-33-24/h23-27H,8-22H2,1-7H3.
What are the key properties of 11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane?
11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane has a molecular weight of 512.77 g/mol, XLogP of 6.05, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane is sourced from PubChem (CID 89050077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).