7-(hydroxymethyl)octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile

C24H29NO — CID 139797035

IUPAC7-(hydroxymethyl)octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
SMILESN#CC1C(CO)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C24H29NO/c25-7-17-11-4-12(18(17)8-26)22-16-6-15(21(11)22)23-13-5-14(24(16)23)20-10-2-1-9(3-10)19(13)20/h1-2,9-24,26H,3-6,8H2
InChIKeyIQXZIJQEJYZLNW-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.59
Rot. Bonds1

About 7-(hydroxymethyl)octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile

7-(hydroxymethyl)octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile (PubChem CID 139797035) has the molecular formula C24H29NO and a molecular weight of 347.50 g/mol. Its IUPAC name is 7-(hydroxymethyl)octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile.

Molecular Properties

Compound Name7-(hydroxymethyl)octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
PubChem CID139797035
Molecular FormulaC24H29NO
Molecular Weight347.50 g/mol
Exact Mass347.22
IUPAC Name7-(hydroxymethyl)octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
SMILESN#CC1C(CO)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C24H29NO/c25-7-17-11-4-12(18(17)8-26)22-16-6-15(21(11)22)23-13-5-14(24(16)23)20-10-2-1-9(3-10)19(13)20/h1-2,9-24,26H,3-6,8H2
InChIKeyIQXZIJQEJYZLNW-UHFFFAOYSA-N
XLogP3.59
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.59
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 7-(hydroxymethyl)octacyclo[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-(hydroxymethyl)octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile (CID 139797035) is 7-(hydroxymethyl)octacyclo[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-(hydroxymethyl)octacyclo[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-(hydroxymethyl)octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile is N#CC1C(CO)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31.
What is the InChIKey of 7-(hydroxymethyl)octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile?
The InChIKey is IQXZIJQEJYZLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO/c25-7-17-11-4-12(18(17)8-26)22-16-6-15(21(11)22)23-13-5-14(24(16)23)20-10-2-1-9(3-10)19(13)20/h1-2,9-24,26H,3-6,8H2.
What are the key properties of 7-(hydroxymethyl)octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile?
7-(hydroxymethyl)octacyclo[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 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)octacyclo[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 139797035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).