2-cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol

C28H38O2 — CID 139797045

IUPAC2-cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol
SMILESOC1C(O)C2CC1C1C3CC(C21)C1(C2CCCCC2)C2CC(C4C5C=CC(C5)C42)C31
InChIInChI=1S/C28H38O2/c29-26-17-9-18(27(26)30)24-20-11-16(23(17)24)25-15-10-19(22-13-7-6-12(8-13)21(15)22)28(20,25)14-4-2-1-3-5-14/h6-7,12-27,29-30H,1-5,8-11H2
InChIKeyCMYQXZOPNUGRHQ-UHFFFAOYSA-N
MW406.61 g/mol
LogP4.51
Rot. Bonds1

About 2-cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol

2-cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol (PubChem CID 139797045) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 2-cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol.

Molecular Properties

Compound Name2-cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol
PubChem CID139797045
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name2-cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol
SMILESOC1C(O)C2CC1C1C3CC(C21)C1(C2CCCCC2)C2CC(C4C5C=CC(C5)C42)C31
InChIInChI=1S/C28H38O2/c29-26-17-9-18(27(26)30)24-20-11-16(23(17)24)25-15-10-19(22-13-7-6-12(8-13)21(15)22)28(20,25)14-4-2-1-3-5-14/h6-7,12-27,29-30H,1-5,8-11H2
InChIKeyCMYQXZOPNUGRHQ-UHFFFAOYSA-N
XLogP4.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol 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 2-cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol?
The IUPAC name of 2-cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol (CID 139797045) is 2-cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol.
What is the SMILES notation for 2-cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol?
The canonical SMILES for 2-cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol is OC1C(O)C2CC1C1C3CC(C21)C1(C2CCCCC2)C2CC(C4C5C=CC(C5)C42)C31.
What is the InChIKey of 2-cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol?
The InChIKey is CMYQXZOPNUGRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c29-26-17-9-18(27(26)30)24-20-11-16(23(17)24)25-15-10-19(22-13-7-6-12(8-13)21(15)22)28(20,25)14-4-2-1-3-5-14/h6-7,12-27,29-30H,1-5,8-11H2.
What are the key properties of 2-cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol?
2-cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol has a molecular weight of 406.61 g/mol, XLogP of 4.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol is sourced from PubChem (CID 139797045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).