[(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate

C9H9ClO4 — CID 139933881

IUPAC[(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate
SMILESO=C(CCl)O[C@@H]1C=C[C@@H]2C[C@H]1OC2=O
InChIInChI=1S/C9H9ClO4/c10-4-8(11)13-6-2-1-5-3-7(6)14-9(5)12/h1-2,5-7H,3-4H2/t5-,6-,7-/m1/s1
InChIKeyMECTUEIUOOUNOC-FSDSQADBSA-N
MW216.62 g/mol
LogP0.64
Rot. Bonds2

About [(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate

[(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate (PubChem CID 139933881) has the molecular formula C9H9ClO4 and a molecular weight of 216.62 g/mol. Its IUPAC name is [(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate
PubChem CID139933881
Molecular FormulaC9H9ClO4
Molecular Weight216.62 g/mol
Exact Mass216.02
IUPAC Name[(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate
SMILESO=C(CCl)O[C@@H]1C=C[C@@H]2C[C@H]1OC2=O
InChIInChI=1S/C9H9ClO4/c10-4-8(11)13-6-2-1-5-3-7(6)14-9(5)12/h1-2,5-7H,3-4H2/t5-,6-,7-/m1/s1
InChIKeyMECTUEIUOOUNOC-FSDSQADBSA-N
XLogP0.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate with MolForge

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Related Compounds

[(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate
CID 11149221
2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate
CID 58105943
(1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one
CID 98059330
9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one
CID 130147789
[(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate
CID 125035363
[(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate
CID 117070315
[(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate
CID 162968546
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate
CID 129263937
(5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one
CID 142991530
[(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate
CID 10933304
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate
CID 59229022
[(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-chloroacetate
CID 86809360

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate?
The IUPAC name of [(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate (CID 139933881) is [(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate.
What is the SMILES notation for [(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate?
The canonical SMILES for [(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate is O=C(CCl)O[C@@H]1C=C[C@@H]2C[C@H]1OC2=O.
What is the InChIKey of [(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate?
The InChIKey is MECTUEIUOOUNOC-FSDSQADBSA-N. The full InChI is InChI=1S/C9H9ClO4/c10-4-8(11)13-6-2-1-5-3-7(6)14-9(5)12/h1-2,5-7H,3-4H2/t5-,6-,7-/m1/s1.
What are the key properties of [(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate?
[(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate has a molecular weight of 216.62 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate is sourced from PubChem (CID 139933881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).