8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol

C22H28O4 — CID 101020602

IUPAC8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol
SMILESOc1cccc2c1-c1c(O)cccc1OCCCCCCCCCCO2
InChIInChI=1S/C22H28O4/c23-17-11-9-13-19-21(17)22-18(24)12-10-14-20(22)26-16-8-6-4-2-1-3-5-7-15-25-19/h9-14,23-24H,1-8,15-16H2
InChIKeyIRBFFLXYWMOHCC-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.66
Rot. Bonds

About 8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol

8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol (PubChem CID 101020602) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol.

Molecular Properties

Compound Name8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol
PubChem CID101020602
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol
SMILESOc1cccc2c1-c1c(O)cccc1OCCCCCCCCCCO2
InChIInChI=1S/C22H28O4/c23-17-11-9-13-19-21(17)22-18(24)12-10-14-20(22)26-16-8-6-4-2-1-3-5-7-15-25-19/h9-14,23-24H,1-8,15-16H2
InChIKeyIRBFFLXYWMOHCC-UHFFFAOYSA-N
XLogP5.66
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol?
The IUPAC name of 8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol (CID 101020602) is 8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol.
What is the SMILES notation for 8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol?
The canonical SMILES for 8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol is Oc1cccc2c1-c1c(O)cccc1OCCCCCCCCCCO2.
What is the InChIKey of 8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol?
The InChIKey is IRBFFLXYWMOHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c23-17-11-9-13-19-21(17)22-18(24)12-10-14-20(22)26-16-8-6-4-2-1-3-5-7-15-25-19/h9-14,23-24H,1-8,15-16H2.
What are the key properties of 8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol?
8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol has a molecular weight of 356.46 g/mol, XLogP of 5.66, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol is sourced from PubChem (CID 101020602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).