ethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate

C18H29IO3 — CID 139066613

IUPACethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate
SMILESCCOC(=O)[C@@]12CCCCCCCCC[C@H](C1=O)[C@@H](I)CC2
InChIInChI=1S/C18H29IO3/c1-2-22-17(21)18-12-9-7-5-3-4-6-8-10-14(16(18)20)15(19)11-13-18/h14-15H,2-13H2,1H3/t14-,15-,18+/m0/s1
InChIKeyABOGWFZQGQBNSC-RLFYNMQTSA-N
MW420.33 g/mol
LogP4.84
Rot. Bonds2

About ethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate

ethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate (PubChem CID 139066613) has the molecular formula C18H29IO3 and a molecular weight of 420.33 g/mol. Its IUPAC name is ethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate
PubChem CID139066613
Molecular FormulaC18H29IO3
Molecular Weight420.33 g/mol
Exact Mass420.12
IUPAC Nameethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate
SMILESCCOC(=O)[C@@]12CCCCCCCCC[C@H](C1=O)[C@@H](I)CC2
InChIInChI=1S/C18H29IO3/c1-2-22-17(21)18-12-9-7-5-3-4-6-8-10-14(16(18)20)15(19)11-13-18/h14-15H,2-13H2,1H3/t14-,15-,18+/m0/s1
InChIKeyABOGWFZQGQBNSC-RLFYNMQTSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-methyl-2-oxocyclohexane-1-carboxylate
CID 458119
Ethyl 3-cyclohexyl-3-oxopropanoate
CID 266327
Cyclohexanecarboxylic acid, 1-methyl-2-oxo-, ethyl ester
CID 227357
Ethyl 3-methyl-2-oxocyclohexane-1-carboxylate
CID 12368134
1-(2-Methoxyethyl)-2-oxocyclohexanecarboxylic acid, ethyl ester
CID 317559
Ethyl 5-ethyl-2-oxocyclohexane-1-carboxylate
CID 14163365
Methyl 3,3-dimethyl-2-oxocyclohexane-1-carboxylate
CID 10261800
Methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
CID 12441545
Ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate
CID 13184322
Ethyl 6-oxospiro[2.5]octane-5-carboxylate
CID 24209564
Ethyl 2-(cyclohexylmethyl)-3-oxobutanoate
CID 230425
Ethyl 2-(2-cyclohexylethyl)-3-oxobutanoate
CID 230430

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate?
The IUPAC name of ethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate (CID 139066613) is ethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate.
What is the SMILES notation for ethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate?
The canonical SMILES for ethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate is CCOC(=O)[C@@]12CCCCCCCCC[C@H](C1=O)[C@@H](I)CC2.
What is the InChIKey of ethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate?
The InChIKey is ABOGWFZQGQBNSC-RLFYNMQTSA-N. The full InChI is InChI=1S/C18H29IO3/c1-2-22-17(21)18-12-9-7-5-3-4-6-8-10-14(16(18)20)15(19)11-13-18/h14-15H,2-13H2,1H3/t14-,15-,18+/m0/s1.
What are the key properties of ethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate?
ethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate has a molecular weight of 420.33 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate is sourced from PubChem (CID 139066613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).