3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid

C22H26O7 — CID 10597224

IUPAC3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid
SMILESO=C(O)CCC1COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C22H26O7/c23-22(24)10-9-17-15-28-20-7-3-1-5-18(20)26-13-11-25-12-14-27-19-6-2-4-8-21(19)29-16-17/h1-8,17H,9-16H2,(H,23,24)
InChIKeyZUPVXMXSLGLIGR-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.41
Rot. Bonds3

About 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid

3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid (PubChem CID 10597224) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid
PubChem CID10597224
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid
SMILESO=C(O)CCC1COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C22H26O7/c23-22(24)10-9-17-15-28-20-7-3-1-5-18(20)26-13-11-25-12-14-27-19-6-2-4-8-21(19)29-16-17/h1-8,17H,9-16H2,(H,23,24)
InChIKeyZUPVXMXSLGLIGR-UHFFFAOYSA-N
XLogP3.41
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid?
The IUPAC name of 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid (CID 10597224) is 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid.
What is the SMILES notation for 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid?
The canonical SMILES for 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid is O=C(O)CCC1COc2ccccc2OCCOCCOc2ccccc2OC1.
What is the InChIKey of 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid?
The InChIKey is ZUPVXMXSLGLIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c23-22(24)10-9-17-15-28-20-7-3-1-5-18(20)26-13-11-25-12-14-27-19-6-2-4-8-21(19)29-16-17/h1-8,17H,9-16H2,(H,23,24).
What are the key properties of 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid?
3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid has a molecular weight of 402.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid is sourced from PubChem (CID 10597224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).