2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne

C22H20O5 — CID 122228400

IUPAC2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne
SMILESC1#CCOc2ccccc2OCCOCCOc2ccccc2OCC#C1
InChIInChI=1S/C22H20O5/c1-2-8-14-25-20-10-4-6-12-22(20)27-18-16-23-15-17-26-21-11-5-3-9-19(21)24-13-7-1/h3-6,9-12H,13-18H2
InChIKeyQQLNSJSWVVKDLJ-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.94
Rot. Bonds

About 2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne

2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne (PubChem CID 122228400) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne.

Molecular Properties

Compound Name2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne
PubChem CID122228400
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne
SMILESC1#CCOc2ccccc2OCCOCCOc2ccccc2OCC#C1
InChIInChI=1S/C22H20O5/c1-2-8-14-25-20-10-4-6-12-22(20)27-18-16-23-15-17-26-21-11-5-3-9-19(21)24-13-7-1/h3-6,9-12H,13-18H2
InChIKeyQQLNSJSWVVKDLJ-UHFFFAOYSA-N
XLogP2.94
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne?
The IUPAC name of 2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne (CID 122228400) is 2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne.
What is the SMILES notation for 2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne?
The canonical SMILES for 2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne is C1#CCOc2ccccc2OCCOCCOc2ccccc2OCC#C1.
What is the InChIKey of 2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne?
The InChIKey is QQLNSJSWVVKDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5/c1-2-8-14-25-20-10-4-6-12-22(20)27-18-16-23-15-17-26-21-11-5-3-9-19(21)24-13-7-1/h3-6,9-12H,13-18H2.
What are the key properties of 2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne?
2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne has a molecular weight of 364.40 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne is sourced from PubChem (CID 122228400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).