5-(iodomethyl)-5-methyl-8-phenyl-3,4,7-trioxatricyclo[7.2.1.02,8]dodecane

C17H21IO3 — CID 5242414

IUPAC5-(iodomethyl)-5-methyl-8-phenyl-3,4,7-trioxatricyclo[7.2.1.02,8]dodecane
SMILESCC1(CI)COC2(c3ccccc3)C3CCC(C3)C2OO1
InChIInChI=1S/C17H21IO3/c1-16(10-18)11-19-17(13-5-3-2-4-6-13)14-8-7-12(9-14)15(17)20-21-16/h2-6,12,14-15H,7-11H2,1H3
InChIKeyCHDXYDXFQUPQHT-UHFFFAOYSA-N
MW400.26 g/mol
LogP3.85
Rot. Bonds2

About 5-(iodomethyl)-5-methyl-8-phenyl-3,4,7-trioxatricyclo[7.2.1.02,8]dodecane

5-(iodomethyl)-5-methyl-8-phenyl-3,4,7-trioxatricyclo[7.2.1.02,8]dodecane (PubChem CID 5242414) has the molecular formula C17H21IO3 and a molecular weight of 400.26 g/mol. Its IUPAC name is 5-(iodomethyl)-5-methyl-8-phenyl-3,4,7-trioxatricyclo[7.2.1.02,8]dodecane.

Molecular Properties

Compound Name5-(iodomethyl)-5-methyl-8-phenyl-3,4,7-trioxatricyclo[7.2.1.02,8]dodecane
PubChem CID5242414
Molecular FormulaC17H21IO3
Molecular Weight400.26 g/mol
Exact Mass400.05
IUPAC Name5-(iodomethyl)-5-methyl-8-phenyl-3,4,7-trioxatricyclo[7.2.1.02,8]dodecane
SMILESCC1(CI)COC2(c3ccccc3)C3CCC(C3)C2OO1
InChIInChI=1S/C17H21IO3/c1-16(10-18)11-19-17(13-5-3-2-4-6-13)14-8-7-12(9-14)15(17)20-21-16/h2-6,12,14-15H,7-11H2,1H3
InChIKeyCHDXYDXFQUPQHT-UHFFFAOYSA-N
XLogP3.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(iodomethyl)-5-methyl-8-phenyl-3,4,7-trioxatricyclo[7.2.1.02,8]dodecane?
The IUPAC name of 5-(iodomethyl)-5-methyl-8-phenyl-3,4,7-trioxatricyclo[7.2.1.02,8]dodecane (CID 5242414) is 5-(iodomethyl)-5-methyl-8-phenyl-3,4,7-trioxatricyclo[7.2.1.02,8]dodecane.
What is the SMILES notation for 5-(iodomethyl)-5-methyl-8-phenyl-3,4,7-trioxatricyclo[7.2.1.02,8]dodecane?
The canonical SMILES for 5-(iodomethyl)-5-methyl-8-phenyl-3,4,7-trioxatricyclo[7.2.1.02,8]dodecane is CC1(CI)COC2(c3ccccc3)C3CCC(C3)C2OO1.
What is the InChIKey of 5-(iodomethyl)-5-methyl-8-phenyl-3,4,7-trioxatricyclo[7.2.1.02,8]dodecane?
The InChIKey is CHDXYDXFQUPQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IO3/c1-16(10-18)11-19-17(13-5-3-2-4-6-13)14-8-7-12(9-14)15(17)20-21-16/h2-6,12,14-15H,7-11H2,1H3.
What are the key properties of 5-(iodomethyl)-5-methyl-8-phenyl-3,4,7-trioxatricyclo[7.2.1.02,8]dodecane?
5-(iodomethyl)-5-methyl-8-phenyl-3,4,7-trioxatricyclo[7.2.1.02,8]dodecane has a molecular weight of 400.26 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(iodomethyl)-5-methyl-8-phenyl-3,4,7-trioxatricyclo[7.2.1.02,8]dodecane is sourced from PubChem (CID 5242414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).