(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate

C18H25BrO6 — CID 88899775

IUPAC(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate
SMILESCCC(Br)C(=O)OC(CC)C(=O)OC12CC3CC(C1)OC(=O)C(C3)C2
InChIInChI=1S/C18H25BrO6/c1-3-13(19)16(21)24-14(4-2)17(22)25-18-7-10-5-11(8-18)15(20)23-12(6-10)9-18/h10-14H,3-9H2,1-2H3
InChIKeyDAZJLAVXVANJFZ-UHFFFAOYSA-N
MW417.30 g/mol
LogP2.90
Rot. Bonds6

About (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate

(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate (PubChem CID 88899775) has the molecular formula C18H25BrO6 and a molecular weight of 417.30 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate
PubChem CID88899775
Molecular FormulaC18H25BrO6
Molecular Weight417.30 g/mol
Exact Mass416.08
IUPAC Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate
SMILESCCC(Br)C(=O)OC(CC)C(=O)OC12CC3CC(C1)OC(=O)C(C3)C2
InChIInChI=1S/C18H25BrO6/c1-3-13(19)16(21)24-14(4-2)17(22)25-18-7-10-5-11(8-18)15(20)23-12(6-10)9-18/h10-14H,3-9H2,1-2H3
InChIKeyDAZJLAVXVANJFZ-UHFFFAOYSA-N
XLogP2.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate
CID 88899734
1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate
CID 90180568
1-[2-(3-oxobut-1-en-2-yloxy)ethoxy]-4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 141244264
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2,2-dimethylbutanoate
CID 90180567
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate
CID 168744069
[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
CID 159786177
2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate
CID 158446755
(8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
CID 23518173
(8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
CID 23531628
2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 134171363
1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione
CID 141243867
1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate
CID 23531623

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate (CID 88899775) is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate is CCC(Br)C(=O)OC(CC)C(=O)OC12CC3CC(C1)OC(=O)C(C3)C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate?
The InChIKey is DAZJLAVXVANJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO6/c1-3-13(19)16(21)24-14(4-2)17(22)25-18-7-10-5-11(8-18)15(20)23-12(6-10)9-18/h10-14H,3-9H2,1-2H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate?
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate has a molecular weight of 417.30 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate is sourced from PubChem (CID 88899775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).