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

C23H27NO — CID 139796987

IUPAC7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
SMILESN#CC1C(O)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C23H27NO/c24-7-16-10-4-15(23(16)25)22-14-6-13(19(10)22)20-11-5-12(21(14)20)18-9-2-1-8(3-9)17(11)18/h1-2,8-23,25H,3-6H2
InChIKeyOUKSJIVLRBMTTR-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.34
Rot. Bonds

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

7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile (PubChem CID 139796987) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile.

Molecular Properties

Compound Name7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
PubChem CID139796987
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
SMILESN#CC1C(O)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C23H27NO/c24-7-16-10-4-15(23(16)25)22-14-6-13(19(10)22)20-11-5-12(21(14)20)18-9-2-1-8(3-9)17(11)18/h1-2,8-23,25H,3-6H2
InChIKeyOUKSJIVLRBMTTR-UHFFFAOYSA-N
XLogP3.34
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.34
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-hydroxyoctacyclo[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-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile (CID 139796987) is 7-hydroxyoctacyclo[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-hydroxyoctacyclo[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-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile is N#CC1C(O)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31.
What is the InChIKey of 7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile?
The InChIKey is OUKSJIVLRBMTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO/c24-7-16-10-4-15(23(16)25)22-14-6-13(19(10)22)20-11-5-12(21(14)20)18-9-2-1-8(3-9)17(11)18/h1-2,8-23,25H,3-6H2.
What are the key properties of 7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile?
7-hydroxyoctacyclo[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 333.48 g/mol, XLogP of 3.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxyoctacyclo[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 139796987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).