7-methoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile

C24H29NO — CID 139711733

IUPAC7-methoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
SMILESCOC1C(C#N)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C24H29NO/c1-26-24-16-5-11(17(24)8-25)20-14-7-15(23(16)20)22-13-6-12(21(14)22)18-9-2-3-10(4-9)19(13)18/h2-3,9-24H,4-7H2,1H3
InChIKeyDEFQCJHYBUQIJT-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.99
Rot. Bonds1

About 7-methoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile

7-methoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile (PubChem CID 139711733) has the molecular formula C24H29NO and a molecular weight of 347.50 g/mol. Its IUPAC name is 7-methoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile.

Molecular Properties

Compound Name7-methoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
PubChem CID139711733
Molecular FormulaC24H29NO
Molecular Weight347.50 g/mol
Exact Mass347.22
IUPAC Name7-methoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
SMILESCOC1C(C#N)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C24H29NO/c1-26-24-16-5-11(17(24)8-25)20-14-7-15(23(16)20)22-13-6-12(21(14)22)18-9-2-3-10(4-9)19(13)18/h2-3,9-24H,4-7H2,1H3
InChIKeyDEFQCJHYBUQIJT-UHFFFAOYSA-N
XLogP3.99
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
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 7-methoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile?
The IUPAC name of 7-methoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile (CID 139711733) is 7-methoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile.
What is the SMILES notation for 7-methoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile?
The canonical SMILES for 7-methoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile is COC1C(C#N)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31.
What is the InChIKey of 7-methoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile?
The InChIKey is DEFQCJHYBUQIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO/c1-26-24-16-5-11(17(24)8-25)20-14-7-15(23(16)20)22-13-6-12(21(14)22)18-9-2-3-10(4-9)19(13)18/h2-3,9-24H,4-7H2,1H3.
What are the key properties of 7-methoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile?
7-methoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile has a molecular weight of 347.50 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile is sourced from PubChem (CID 139711733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).