16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile

C23H27NO2 — CID 139828937

IUPAC16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile
SMILESCOC1C(C#N)C2CC1C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C23H27NO2/c1-25-21-13-5-10(14(21)7-24)17-20(13)23-19-12-6-11(18(19)22(17)26-23)15-8-2-3-9(4-8)16(12)15/h2-3,8-23H,4-6H2,1H3
InChIKeyKKZSRTRLWPPGMV-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.12
Rot. Bonds1

About 16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile

16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile (PubChem CID 139828937) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile.

Molecular Properties

Compound Name16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile
PubChem CID139828937
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile
SMILESCOC1C(C#N)C2CC1C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C23H27NO2/c1-25-21-13-5-10(14(21)7-24)17-20(13)23-19-12-6-11(18(19)22(17)26-23)15-8-2-3-9(4-8)16(12)15/h2-3,8-23H,4-6H2,1H3
InChIKeyKKZSRTRLWPPGMV-UHFFFAOYSA-N
XLogP3.12
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11,12-dimethoxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene
CID 139828915
15-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene
CID 139828951
2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile
CID 139828904
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
10-[(2-methylpropan-2-yl)oxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carbonitrile
CID 139828820
(5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate
CID 139828956
5-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
CID 139711732
15-O-tert-butyl 16-O-methyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15,16-dicarboxylate
CID 139828982
tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139796964
19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl methanesulfonate
CID 139828976
[16-[(2-methylpropan-2-yl)oxycarbonyloxy]-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl] methanesulfonate
CID 139829032
(7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate
CID 139797062

Frequently Asked Questions

What is the IUPAC name of 16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile?
The IUPAC name of 16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile (CID 139828937) is 16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile.
What is the SMILES notation for 16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile?
The canonical SMILES for 16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile is COC1C(C#N)C2CC1C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31.
What is the InChIKey of 16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile?
The InChIKey is KKZSRTRLWPPGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-25-21-13-5-10(14(21)7-24)17-20(13)23-19-12-6-11(18(19)22(17)26-23)15-8-2-3-9(4-8)16(12)15/h2-3,8-23H,4-6H2,1H3.
What are the key properties of 16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile?
16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile has a molecular weight of 349.47 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile is sourced from PubChem (CID 139828937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).