1-methyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane

C10H12O3 — CID 85157145

IUPAC1-methyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane
SMILESCC12OC3OC4C5CC(C4O1)C2C35
InChIInChI=1S/C10H12O3/c1-10-6-4-2-3-5(6)9(13-10)11-7(3)8(4)12-10/h3-9H,2H2,1H3
InChIKeyWBYQSSXRPVHDAM-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.74
Rot. Bonds

About 1-methyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane

1-methyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane (PubChem CID 85157145) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-methyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane.

Molecular Properties

Compound Name1-methyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane
PubChem CID85157145
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1-methyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane
SMILESCC12OC3OC4C5CC(C4O1)C2C35
InChIInChI=1S/C10H12O3/c1-10-6-4-2-3-5(6)9(13-10)11-7(3)8(4)12-10/h3-9H,2H2,1H3
InChIKeyWBYQSSXRPVHDAM-UHFFFAOYSA-N
XLogP0.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-methyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]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-methyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane?
The IUPAC name of 1-methyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane (CID 85157145) is 1-methyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane.
What is the SMILES notation for 1-methyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane?
The canonical SMILES for 1-methyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane is CC12OC3OC4C5CC(C4O1)C2C35.
What is the InChIKey of 1-methyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane?
The InChIKey is WBYQSSXRPVHDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-10-6-4-2-3-5(6)9(13-10)11-7(3)8(4)12-10/h3-9H,2H2,1H3.
What are the key properties of 1-methyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane?
1-methyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane has a molecular weight of 180.20 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane is sourced from PubChem (CID 85157145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).