methyl 3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate

C15H17IO3 — CID 23449980

IUPACmethyl 3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1c1ccc(I)cc1)O2
InChIInChI=1S/C15H17IO3/c1-18-15(17)14-12(8-11-6-7-13(14)19-11)9-2-4-10(16)5-3-9/h2-5,11-14H,6-8H2,1H3
InChIKeyGWGUPRNQVJIAAS-UHFFFAOYSA-N
MW372.20 g/mol
LogP3.12
Rot. Bonds2

About methyl 3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate

methyl 3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 23449980) has the molecular formula C15H17IO3 and a molecular weight of 372.20 g/mol. Its IUPAC name is methyl 3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID23449980
Molecular FormulaC15H17IO3
Molecular Weight372.20 g/mol
Exact Mass372.02
IUPAC Namemethyl 3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1c1ccc(I)cc1)O2
InChIInChI=1S/C15H17IO3/c1-18-15(17)14-12(8-11-6-7-13(14)19-11)9-2-4-10(16)5-3-9/h2-5,11-14H,6-8H2,1H3
InChIKeyGWGUPRNQVJIAAS-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Phenyl-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 23449969
3-(4-Bromo-phenyl)-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 23449975
3-(4-Fluoro-phenyl)-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 18756309
3-(4-Chloro-phenyl)-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 23449986
(6R)-6-[(2S)-1-phenylpropan-2-yl]oxan-2-one
CID 131856375
(6R)-6-[(2R)-1-phenylpropan-2-yl]oxan-2-one
CID 137646207
(4R,6R)-6-(iodomethyl)-4-phenyloxan-2-one
CID 10805321
methyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 22952154
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 57045521
methyl (1S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 57155639
methyl (1S,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 57194025
1-[(1R,2S,3S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68925480

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 23449980) is methyl 3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C2CCC(CC1c1ccc(I)cc1)O2.
What is the InChIKey of methyl 3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is GWGUPRNQVJIAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IO3/c1-18-15(17)14-12(8-11-6-7-13(14)19-11)9-2-4-10(16)5-3-9/h2-5,11-14H,6-8H2,1H3.
What are the key properties of methyl 3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 372.20 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 23449980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).