3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene

C18H28O5 — CID 22015999

IUPAC3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
SMILESCC(C)(C)C1COCCOCCOCCOc2ccccc2O1
InChIInChI=1S/C18H28O5/c1-18(2,3)17-14-21-11-10-19-8-9-20-12-13-22-15-6-4-5-7-16(15)23-17/h4-7,17H,8-14H2,1-3H3
InChIKeyFXSUHXMIGVUSKU-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.92
Rot. Bonds

About 3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene

3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene (PubChem CID 22015999) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene.

Molecular Properties

Compound Name3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
PubChem CID22015999
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
SMILESCC(C)(C)C1COCCOCCOCCOc2ccccc2O1
InChIInChI=1S/C18H28O5/c1-18(2,3)17-14-21-11-10-19-8-9-20-12-13-22-15-6-4-5-7-16(15)23-17/h4-7,17H,8-14H2,1-3H3
InChIKeyFXSUHXMIGVUSKU-UHFFFAOYSA-N
XLogP2.92
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene with MolForge

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Related Compounds

(3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
CID 125479547
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane
CID 160744755
molecular iodine;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 139040495
3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene
CID 87204278
3-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 84666894
2-(2,3-dihydro-1,4-benzodioxin-3-yl)propan-2-ol
CID 84665334
2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-3-yl)ethanol
CID 89438667

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene?
The IUPAC name of 3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene (CID 22015999) is 3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene.
What is the SMILES notation for 3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene?
The canonical SMILES for 3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene is CC(C)(C)C1COCCOCCOCCOc2ccccc2O1.
What is the InChIKey of 3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene?
The InChIKey is FXSUHXMIGVUSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-18(2,3)17-14-21-11-10-19-8-9-20-12-13-22-15-6-4-5-7-16(15)23-17/h4-7,17H,8-14H2,1-3H3.
What are the key properties of 3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene?
3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene has a molecular weight of 324.42 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene is sourced from PubChem (CID 22015999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).