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

C28H36O3 — CID 139828834

IUPACcyclohexyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate
SMILESO=C(OC1CCCCC1)C1CC2CC1C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C28H36O3/c29-28(30-15-4-2-1-3-5-15)17-10-14-9-16(17)23-22(14)26-24-18-11-19(25(24)27(23)31-26)21-13-7-6-12(8-13)20(18)21/h6-7,12-27H,1-5,8-11H2
InChIKeyFSJUYFGCVSUNFD-UHFFFAOYSA-N
MW420.59 g/mol
LogP4.85
Rot. Bonds2

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

cyclohexyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate (PubChem CID 139828834) has the molecular formula C28H36O3 and a molecular weight of 420.59 g/mol. Its IUPAC name is cyclohexyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate.

Molecular Properties

Compound Namecyclohexyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate
PubChem CID139828834
Molecular FormulaC28H36O3
Molecular Weight420.59 g/mol
Exact Mass420.27
IUPAC Namecyclohexyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate
SMILESO=C(OC1CCCCC1)C1CC2CC1C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C28H36O3/c29-28(30-15-4-2-1-3-5-15)17-10-14-9-16(17)23-22(14)26-24-18-11-19(25(24)27(23)31-26)21-13-7-6-12(8-13)20(18)21/h6-7,12-27H,1-5,8-11H2
InChIKeyFSJUYFGCVSUNFD-UHFFFAOYSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.85
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'}

Analyze cyclohexyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate?
The IUPAC name of cyclohexyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate (CID 139828834) is cyclohexyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate.
What is the SMILES notation for cyclohexyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate?
The canonical SMILES for cyclohexyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate is O=C(OC1CCCCC1)C1CC2CC1C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31.
What is the InChIKey of cyclohexyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate?
The InChIKey is FSJUYFGCVSUNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O3/c29-28(30-15-4-2-1-3-5-15)17-10-14-9-16(17)23-22(14)26-24-18-11-19(25(24)27(23)31-26)21-13-7-6-12(8-13)20(18)21/h6-7,12-27H,1-5,8-11H2.
What are the key properties of cyclohexyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate?
cyclohexyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate has a molecular weight of 420.59 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate is sourced from PubChem (CID 139828834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).