4-ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol

C21H30O4 — CID 123786466

IUPAC4-ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol
SMILESC=CC1OC2C3=CCCC(O)(CC4C5COC5CCC4C2O1)C3(C)C
InChIInChI=1S/C21H30O4/c1-4-17-24-18-12-7-8-16-14(11-23-16)13(12)10-21(22)9-5-6-15(19(18)25-17)20(21,2)3/h4,6,12-14,16-19,22H,1,5,7-11H2,2-3H3
InChIKeyAJRCPLVWOAUMTG-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.20
Rot. Bonds1

About 4-ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol

4-ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol (PubChem CID 123786466) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol.

Molecular Properties

Compound Name4-ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol
PubChem CID123786466
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name4-ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol
SMILESC=CC1OC2C3=CCCC(O)(CC4C5COC5CCC4C2O1)C3(C)C
InChIInChI=1S/C21H30O4/c1-4-17-24-18-12-7-8-16-14(11-23-16)13(12)10-21(22)9-5-6-15(19(18)25-17)20(21,2)3/h4,6,12-14,16-19,22H,1,5,7-11H2,2-3H3
InChIKeyAJRCPLVWOAUMTG-UHFFFAOYSA-N
XLogP3.20
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol 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 4-ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol?
The IUPAC name of 4-ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol (CID 123786466) is 4-ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol.
What is the SMILES notation for 4-ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol?
The canonical SMILES for 4-ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol is C=CC1OC2C3=CCCC(O)(CC4C5COC5CCC4C2O1)C3(C)C.
What is the InChIKey of 4-ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol?
The InChIKey is AJRCPLVWOAUMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-4-17-24-18-12-7-8-16-14(11-23-16)13(12)10-21(22)9-5-6-15(19(18)25-17)20(21,2)3/h4,6,12-14,16-19,22H,1,5,7-11H2,2-3H3.
What are the key properties of 4-ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol?
4-ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol has a molecular weight of 346.47 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol is sourced from PubChem (CID 123786466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).