methyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C11H17IO5 — CID 134856188

IUPACmethyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2(CI)CC[C@@H](O2)C1(OC)OC
InChIInChI=1S/C11H17IO5/c1-14-9(13)8-10(6-12)5-4-7(17-10)11(8,15-2)16-3/h7-8H,4-6H2,1-3H3/t7-,8-,10?/m1/s1
InChIKeyNZJARMDYIMSMPG-SZBHIRRCSA-N
MW356.16 g/mol
LogP1.13
Rot. Bonds4

About methyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate

methyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 134856188) has the molecular formula C11H17IO5 and a molecular weight of 356.16 g/mol. Its IUPAC name is methyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID134856188
Molecular FormulaC11H17IO5
Molecular Weight356.16 g/mol
Exact Mass356.01
IUPAC Namemethyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2(CI)CC[C@@H](O2)C1(OC)OC
InChIInChI=1S/C11H17IO5/c1-14-9(13)8-10(6-12)5-4-7(17-10)11(8,15-2)16-3/h7-8H,4-6H2,1-3H3/t7-,8-,10?/m1/s1
InChIKeyNZJARMDYIMSMPG-SZBHIRRCSA-N
XLogP1.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3S,4S,5S)-5-butoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 172446597
methyl (1S,2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 101854958
methyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 134974405
methyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate
CID 134974627
Methyl (1r,2r,6s,7r,8s,9s)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5,2,1,02,6]decane-8-carboxylate
CID 139210719
Methyl (1r,2r,6s,7r,8r,9r)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5,2,1,02,6]decane-8-carboxylate
CID 139210720
trans-1,9,12-Trioxadispiro[4.2.4.2]tetradecan-2-one, 6-carbomethoxy-
CID 567362
Ofcrntqlmbfgbl-abrlllapsa-
CID 21724850
Xyqkourdnbtbmx-bgkgjthrsa-
CID 21724851
(5-Oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
CID 58040899
(5-Oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) propanoate
CID 58143210
(3-Oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
CID 59630383

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 134856188) is methyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1C2(CI)CC[C@@H](O2)C1(OC)OC.
What is the InChIKey of methyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NZJARMDYIMSMPG-SZBHIRRCSA-N. The full InChI is InChI=1S/C11H17IO5/c1-14-9(13)8-10(6-12)5-4-7(17-10)11(8,15-2)16-3/h7-8H,4-6H2,1-3H3/t7-,8-,10?/m1/s1.
What are the key properties of methyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
methyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 356.16 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 134856188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).