ethyl 2-oxo-1-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]cyclododecane-1-carboxylate

C21H32O6 — CID 154926452

IUPACethyl 2-oxo-1-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]cyclododecane-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CC(=O)[C@@H]3OC[C@H]2O3)CCCCCCCCCCC1=O
InChIInChI=1S/C21H32O6/c1-2-25-20(24)21(15-13-16(22)19-26-14-17(15)27-19)12-10-8-6-4-3-5-7-9-11-18(21)23/h15,17,19H,2-14H2,1H3/t15-,17+,19+,21?/m0/s1
InChIKeyOCTHIBTUCCDKNJ-FBPUYFIXSA-N
MW380.48 g/mol
LogP3.35
Rot. Bonds3

About ethyl 2-oxo-1-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]cyclododecane-1-carboxylate

ethyl 2-oxo-1-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]cyclododecane-1-carboxylate (PubChem CID 154926452) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is ethyl 2-oxo-1-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]cyclododecane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]cyclododecane-1-carboxylate
PubChem CID154926452
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Nameethyl 2-oxo-1-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]cyclododecane-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CC(=O)[C@@H]3OC[C@H]2O3)CCCCCCCCCCC1=O
InChIInChI=1S/C21H32O6/c1-2-25-20(24)21(15-13-16(22)19-26-14-17(15)27-19)12-10-8-6-4-3-5-7-9-11-18(21)23/h15,17,19H,2-14H2,1H3/t15-,17+,19+,21?/m0/s1
InChIKeyOCTHIBTUCCDKNJ-FBPUYFIXSA-N
XLogP3.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-1-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]cyclododecane-1-carboxylate with MolForge

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Related Compounds

Ethyl 1-((1r,4r,5s)-7,8-dioxaspiro[bicyclo[3.2.1]-octan-2,2'-[1,3]dioxolan]-4-yl)-2-oxocyclododecanecarboxylate
CID 154926515
Ethyl (1rs)-1-{(1s,2r,3r,5r)-3-bromo-4-oxo-6,8dioxabicyclo[3.2.1]oct-2-yl}-2-oxocyclododecanecarboxylate
CID 169409602
methyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate
CID 54304394
[(1S,3S,4aS,5S,9aS)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate
CID 11191524
[(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate
CID 11785612
diethyl (1S,2R,4S,6R)-5-oxo-7,9-dioxatricyclo[4.2.1.02,4]nonane-3,3-dicarboxylate
CID 21595684
[(1R,3R,4aS,5S,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate
CID 101085884
tert-butyl (1R,5R,7R)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate
CID 122389870
tert-butyl (1R,5R,7S)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate
CID 122389876
[(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate
CID 161498535

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]cyclododecane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]cyclododecane-1-carboxylate (CID 154926452) is ethyl 2-oxo-1-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]cyclododecane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]cyclododecane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]cyclododecane-1-carboxylate is CCOC(=O)C1([C@H]2CC(=O)[C@@H]3OC[C@H]2O3)CCCCCCCCCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]cyclododecane-1-carboxylate?
The InChIKey is OCTHIBTUCCDKNJ-FBPUYFIXSA-N. The full InChI is InChI=1S/C21H32O6/c1-2-25-20(24)21(15-13-16(22)19-26-14-17(15)27-19)12-10-8-6-4-3-5-7-9-11-18(21)23/h15,17,19H,2-14H2,1H3/t15-,17+,19+,21?/m0/s1.
What are the key properties of ethyl 2-oxo-1-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]cyclododecane-1-carboxylate?
ethyl 2-oxo-1-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]cyclododecane-1-carboxylate has a molecular weight of 380.48 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]cyclododecane-1-carboxylate is sourced from PubChem (CID 154926452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).