19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylic acid

C22H26O3 — CID 139828849

IUPAC19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylic acid
SMILESO=C(O)C1CC2CC1C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C22H26O3/c23-22(24)11-5-9-4-10(11)17-16(9)20-18-12-6-13(19(18)21(17)25-20)15-8-2-1-7(3-8)14(12)15/h1-2,7-21H,3-6H2,(H,23,24)
InChIKeyGCLKQDQNOSZRAU-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.06
Rot. Bonds1

About 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylic acid

19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylic acid (PubChem CID 139828849) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylic acid.

Molecular Properties

Compound Name19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylic acid
PubChem CID139828849
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylic acid
SMILESO=C(O)C1CC2CC1C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C22H26O3/c23-22(24)11-5-9-4-10(11)17-16(9)20-18-12-6-13(19(18)21(17)25-20)15-8-2-1-7(3-8)14(12)15/h1-2,7-21H,3-6H2,(H,23,24)
InChIKeyGCLKQDQNOSZRAU-UHFFFAOYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylic acid?
The IUPAC name of 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylic acid (CID 139828849) is 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylic acid.
What is the SMILES notation for 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylic acid?
The canonical SMILES for 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylic acid is O=C(O)C1CC2CC1C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31.
What is the InChIKey of 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylic acid?
The InChIKey is GCLKQDQNOSZRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c23-22(24)11-5-9-4-10(11)17-16(9)20-18-12-6-13(19(18)21(17)25-20)15-8-2-1-7(3-8)14(12)15/h1-2,7-21H,3-6H2,(H,23,24).
What are the key properties of 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylic acid?
19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylic acid has a molecular weight of 338.45 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylic acid is sourced from PubChem (CID 139828849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).