1-benzyl-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane

C17H20O3 — CID 74001185

IUPAC1-benzyl-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
SMILESCC12OCC3CC4COC(Cc5ccccc5)(O1)C4C32
InChIInChI=1S/C17H20O3/c1-16-14-12(9-18-16)7-13-10-19-17(20-16,15(13)14)8-11-5-3-2-4-6-11/h2-6,12-15H,7-10H2,1H3
InChIKeyLNVAFUFEQCTLOV-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.60
Rot. Bonds2

About 1-benzyl-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane

1-benzyl-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane (PubChem CID 74001185) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-benzyl-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane.

Molecular Properties

Compound Name1-benzyl-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
PubChem CID74001185
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name1-benzyl-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
SMILESCC12OCC3CC4COC(Cc5ccccc5)(O1)C4C32
InChIInChI=1S/C17H20O3/c1-16-14-12(9-18-16)7-13-10-19-17(20-16,15(13)14)8-11-5-3-2-4-6-11/h2-6,12-15H,7-10H2,1H3
InChIKeyLNVAFUFEQCTLOV-UHFFFAOYSA-N
XLogP2.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane 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 1-benzyl-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane?
The IUPAC name of 1-benzyl-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane (CID 74001185) is 1-benzyl-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane.
What is the SMILES notation for 1-benzyl-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane?
The canonical SMILES for 1-benzyl-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane is CC12OCC3CC4COC(Cc5ccccc5)(O1)C4C32.
What is the InChIKey of 1-benzyl-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane?
The InChIKey is LNVAFUFEQCTLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-16-14-12(9-18-16)7-13-10-19-17(20-16,15(13)14)8-11-5-3-2-4-6-11/h2-6,12-15H,7-10H2,1H3.
What are the key properties of 1-benzyl-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane?
1-benzyl-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane has a molecular weight of 272.34 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane is sourced from PubChem (CID 74001185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).