methyl (1S,2R,3S)-2-(dimethoxymethyl)-3-(2-iodoethyl)cyclohexane-1-carboxylate

C13H23IO4 — CID 11417355

IUPACmethyl (1S,2R,3S)-2-(dimethoxymethyl)-3-(2-iodoethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](CCI)[C@H]1C(OC)OC
InChIInChI=1S/C13H23IO4/c1-16-12(15)10-6-4-5-9(7-8-14)11(10)13(17-2)18-3/h9-11,13H,4-8H2,1-3H3/t9-,10-,11+/m0/s1
InChIKeyOXDLNPVDAONKPG-GARJFASQSA-N
MW370.23 g/mol
LogP2.64
Rot. Bonds6

About methyl (1S,2R,3S)-2-(dimethoxymethyl)-3-(2-iodoethyl)cyclohexane-1-carboxylate

methyl (1S,2R,3S)-2-(dimethoxymethyl)-3-(2-iodoethyl)cyclohexane-1-carboxylate (PubChem CID 11417355) has the molecular formula C13H23IO4 and a molecular weight of 370.23 g/mol. Its IUPAC name is methyl (1S,2R,3S)-2-(dimethoxymethyl)-3-(2-iodoethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S)-2-(dimethoxymethyl)-3-(2-iodoethyl)cyclohexane-1-carboxylate
PubChem CID11417355
Molecular FormulaC13H23IO4
Molecular Weight370.23 g/mol
Exact Mass370.06
IUPAC Namemethyl (1S,2R,3S)-2-(dimethoxymethyl)-3-(2-iodoethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](CCI)[C@H]1C(OC)OC
InChIInChI=1S/C13H23IO4/c1-16-12(15)10-6-4-5-9(7-8-14)11(10)13(17-2)18-3/h9-11,13H,4-8H2,1-3H3/t9-,10-,11+/m0/s1
InChIKeyOXDLNPVDAONKPG-GARJFASQSA-N
XLogP2.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

trans-methyl (1S,2R)-2-(aminomethyl)cyclopentane-1-carboxylate
CID 84716638
methyl (2R)-2-(hydroxymethyl)cyclopentane-1-carboxylate
CID 15712735
methyl 2-(aminomethyl)cyclohexane-1-carboxylate;hydrobromide
CID 173135455
methyl 2-(2-cyanoethyl)cyclononane-1-carboxylate
CID 130316980
trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414
methyl 2-(2-methoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 86175836
trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
CID 131114083
methyl 2-methylcyclopentane-1-carboxylate
CID 13435361
methyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate
CID 77431526
methyl 2-[(dimethylamino)methyl]cyclohexane-1-carboxylate
CID 145395402
methyl (1S)-2-methoxycyclopentane-1-carboxylate
CID 59162842
methyl 2-bromocyclopentane-1-carboxylate
CID 165357827

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S)-2-(dimethoxymethyl)-3-(2-iodoethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3S)-2-(dimethoxymethyl)-3-(2-iodoethyl)cyclohexane-1-carboxylate (CID 11417355) is methyl (1S,2R,3S)-2-(dimethoxymethyl)-3-(2-iodoethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S)-2-(dimethoxymethyl)-3-(2-iodoethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3S)-2-(dimethoxymethyl)-3-(2-iodoethyl)cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](CCI)[C@H]1C(OC)OC.
What is the InChIKey of methyl (1S,2R,3S)-2-(dimethoxymethyl)-3-(2-iodoethyl)cyclohexane-1-carboxylate?
The InChIKey is OXDLNPVDAONKPG-GARJFASQSA-N. The full InChI is InChI=1S/C13H23IO4/c1-16-12(15)10-6-4-5-9(7-8-14)11(10)13(17-2)18-3/h9-11,13H,4-8H2,1-3H3/t9-,10-,11+/m0/s1.
What are the key properties of methyl (1S,2R,3S)-2-(dimethoxymethyl)-3-(2-iodoethyl)cyclohexane-1-carboxylate?
methyl (1S,2R,3S)-2-(dimethoxymethyl)-3-(2-iodoethyl)cyclohexane-1-carboxylate has a molecular weight of 370.23 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S)-2-(dimethoxymethyl)-3-(2-iodoethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 11417355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).