4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene

C28H40O5 — CID 5031765

IUPAC4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1OCCOCCOCCOCCO2
InChIInChI=1S/C28H40O5/c1-27(2,3)21-7-9-25-23(19-21)24-20-22(28(4,5)6)8-10-26(24)33-18-16-31-14-12-29-11-13-30-15-17-32-25/h7-10,19-20H,11-18H2,1-6H3
InChIKeyOIQBRLUADURTRY-UHFFFAOYSA-N
MW456.62 g/mol
LogP5.77
Rot. Bonds

About 4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene

4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene (PubChem CID 5031765) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is 4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene.

Molecular Properties

Compound Name4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene
PubChem CID5031765
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1OCCOCCOCCOCCO2
InChIInChI=1S/C28H40O5/c1-27(2,3)21-7-9-25-23(19-21)24-20-22(28(4,5)6)8-10-26(24)33-18-16-31-14-12-29-11-13-30-15-17-32-25/h7-10,19-20H,11-18H2,1-6H3
InChIKeyOIQBRLUADURTRY-UHFFFAOYSA-N
XLogP5.77
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene?
The IUPAC name of 4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene (CID 5031765) is 4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene.
What is the SMILES notation for 4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene?
The canonical SMILES for 4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene is CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1OCCOCCOCCOCCO2.
What is the InChIKey of 4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene?
The InChIKey is OIQBRLUADURTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O5/c1-27(2,3)21-7-9-25-23(19-21)24-20-22(28(4,5)6)8-10-26(24)33-18-16-31-14-12-29-11-13-30-15-17-32-25/h7-10,19-20H,11-18H2,1-6H3.
What are the key properties of 4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene?
4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene has a molecular weight of 456.62 g/mol, XLogP of 5.77, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene is sourced from PubChem (CID 5031765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).