ethyl 1-[(1S,2R,3R,5R)-3-bromo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-oxocyclododecane-1-carboxylate

C21H31BrO6 — CID 169409602

IUPACethyl 1-[(1S,2R,3R,5R)-3-bromo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-oxocyclododecane-1-carboxylate
SMILESCCOC(=O)C1([C@@H]2[C@H]3CO[C@H](O3)C(=O)[C@@H]2Br)CCCCCCCCCCC1=O
InChIInChI=1S/C21H31BrO6/c1-2-26-20(25)21(16-14-13-27-19(28-14)18(24)17(16)22)12-10-8-6-4-3-5-7-9-11-15(21)23/h14,16-17,19H,2-13H2,1H3/t14-,16-,17-,19-,21?/m1/s1
InChIKeyANFHKHADGITSIR-FFLSQUMGSA-N
MW459.38 g/mol
LogP3.72
Rot. Bonds3

About ethyl 1-[(1S,2R,3R,5R)-3-bromo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-oxocyclododecane-1-carboxylate

ethyl 1-[(1S,2R,3R,5R)-3-bromo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-oxocyclododecane-1-carboxylate (PubChem CID 169409602) has the molecular formula C21H31BrO6 and a molecular weight of 459.38 g/mol. Its IUPAC name is ethyl 1-[(1S,2R,3R,5R)-3-bromo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-oxocyclododecane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1S,2R,3R,5R)-3-bromo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-oxocyclododecane-1-carboxylate
PubChem CID169409602
Molecular FormulaC21H31BrO6
Molecular Weight459.38 g/mol
Exact Mass458.13
IUPAC Nameethyl 1-[(1S,2R,3R,5R)-3-bromo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-oxocyclododecane-1-carboxylate
SMILESCCOC(=O)C1([C@@H]2[C@H]3CO[C@H](O3)C(=O)[C@@H]2Br)CCCCCCCCCCC1=O
InChIInChI=1S/C21H31BrO6/c1-2-26-20(25)21(16-14-13-27-19(28-14)18(24)17(16)22)12-10-8-6-4-3-5-7-9-11-15(21)23/h14,16-17,19H,2-13H2,1H3/t14-,16-,17-,19-,21?/m1/s1
InChIKeyANFHKHADGITSIR-FFLSQUMGSA-N
XLogP3.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[(1S,2R,3R,5R)-3-bromo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-oxocyclododecane-1-carboxylate with MolForge

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Related Compounds

Ethyl 2-oxo-1-((1s,2r,5r)-4-oxo-6,8-dioxabicyclo[3.2.1]-octan-2-yl)cyclododecanecarboxylate
CID 154926452

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1S,2R,3R,5R)-3-bromo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-oxocyclododecane-1-carboxylate?
The IUPAC name of ethyl 1-[(1S,2R,3R,5R)-3-bromo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-oxocyclododecane-1-carboxylate (CID 169409602) is ethyl 1-[(1S,2R,3R,5R)-3-bromo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-oxocyclododecane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(1S,2R,3R,5R)-3-bromo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-oxocyclododecane-1-carboxylate?
The canonical SMILES for ethyl 1-[(1S,2R,3R,5R)-3-bromo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-oxocyclododecane-1-carboxylate is CCOC(=O)C1([C@@H]2[C@H]3CO[C@H](O3)C(=O)[C@@H]2Br)CCCCCCCCCCC1=O.
What is the InChIKey of ethyl 1-[(1S,2R,3R,5R)-3-bromo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-oxocyclododecane-1-carboxylate?
The InChIKey is ANFHKHADGITSIR-FFLSQUMGSA-N. The full InChI is InChI=1S/C21H31BrO6/c1-2-26-20(25)21(16-14-13-27-19(28-14)18(24)17(16)22)12-10-8-6-4-3-5-7-9-11-15(21)23/h14,16-17,19H,2-13H2,1H3/t14-,16-,17-,19-,21?/m1/s1.
What are the key properties of ethyl 1-[(1S,2R,3R,5R)-3-bromo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-oxocyclododecane-1-carboxylate?
ethyl 1-[(1S,2R,3R,5R)-3-bromo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-oxocyclododecane-1-carboxylate has a molecular weight of 459.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1S,2R,3R,5R)-3-bromo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-oxocyclododecane-1-carboxylate is sourced from PubChem (CID 169409602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).