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

C13H17BrO5 — CID 88899734

IUPAC(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate
SMILESO=C(CBr)OCOC12CC3CC(C1)OC(=O)C(C3)C2
InChIInChI=1S/C13H17BrO5/c14-6-11(15)17-7-18-13-3-8-1-9(4-13)12(16)19-10(2-8)5-13/h8-10H,1-7H2
InChIKeyYUGAKBVCSRNFJG-UHFFFAOYSA-N
MW333.18 g/mol
LogP1.77
Rot. Bonds4

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

(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate (PubChem CID 88899734) has the molecular formula C13H17BrO5 and a molecular weight of 333.18 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate
PubChem CID88899734
Molecular FormulaC13H17BrO5
Molecular Weight333.18 g/mol
Exact Mass332.03
IUPAC Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate
SMILESO=C(CBr)OCOC12CC3CC(C1)OC(=O)C(C3)C2
InChIInChI=1S/C13H17BrO5/c14-6-11(15)17-7-18-13-3-8-1-9(4-13)12(16)19-10(2-8)5-13/h8-10H,1-7H2
InChIKeyYUGAKBVCSRNFJG-UHFFFAOYSA-N
XLogP1.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2,2-dimethylbutanoate
CID 90180567
1-[2-(3-oxobut-1-en-2-yloxy)ethoxy]-4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 141244264
[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-tert-butyl-2,4,4-trimethylpentanoate
CID 134171363
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate
CID 168744069
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate
CID 88899775
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
1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate
CID 90180568
(methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 88990260
2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one
CID 164969024
9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one
CID 59832837
1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione
CID 141243867

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate (CID 88899734) is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate is O=C(CBr)OCOC12CC3CC(C1)OC(=O)C(C3)C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate?
The InChIKey is YUGAKBVCSRNFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO5/c14-6-11(15)17-7-18-13-3-8-1-9(4-13)12(16)19-10(2-8)5-13/h8-10H,1-7H2.
What are the key properties of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate?
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate has a molecular weight of 333.18 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate is sourced from PubChem (CID 88899734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).