methyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate

C13H13IO4 — CID 4976822

IUPACmethyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate
SMILESCOC(=O)C1C2C(=O)OC3C1C1C4C(I)C1C2C34
InChIInChI=1S/C13H13IO4/c1-17-12(15)9-7-2-4-3-6(5(2)10(4)14)11(7)18-13(16)8(3)9/h2-11H,1H3
InChIKeySPEKCFLSZSIFHL-UHFFFAOYSA-N
MW360.15 g/mol
LogP0.87
Rot. Bonds1

About methyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate

methyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate (PubChem CID 4976822) has the molecular formula C13H13IO4 and a molecular weight of 360.15 g/mol. Its IUPAC name is methyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate.

Molecular Properties

Compound Namemethyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate
PubChem CID4976822
Molecular FormulaC13H13IO4
Molecular Weight360.15 g/mol
Exact Mass359.99
IUPAC Namemethyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate
SMILESCOC(=O)C1C2C(=O)OC3C1C1C4C(I)C1C2C34
InChIInChI=1S/C13H13IO4/c1-17-12(15)9-7-2-4-3-6(5(2)10(4)14)11(7)18-13(16)8(3)9/h2-11H,1H3
InChIKeySPEKCFLSZSIFHL-UHFFFAOYSA-N
XLogP0.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.15
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-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 methyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate?
The IUPAC name of methyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate (CID 4976822) is methyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate.
What is the SMILES notation for methyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate?
The canonical SMILES for methyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate is COC(=O)C1C2C(=O)OC3C1C1C4C(I)C1C2C34.
What is the InChIKey of methyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate?
The InChIKey is SPEKCFLSZSIFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IO4/c1-17-12(15)9-7-2-4-3-6(5(2)10(4)14)11(7)18-13(16)8(3)9/h2-11H,1H3.
What are the key properties of methyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate?
methyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate has a molecular weight of 360.15 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate is sourced from PubChem (CID 4976822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).