[(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate

C12H19ClO4 — CID 89154713

IUPAC[(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate
SMILESCO[C@H]1[C@H]([C@]2(C)CO2)CCC[C@H]1OC(=O)CCl
InChIInChI=1S/C12H19ClO4/c1-12(7-16-12)8-4-3-5-9(11(8)15-2)17-10(14)6-13/h8-9,11H,3-7H2,1-2H3/t8-,9-,11+,12+/m1/s1
InChIKeyVKQAYXRFMWIIHG-LSKIRQOJSA-N
MW262.73 g/mol
LogP1.74
Rot. Bonds4

About [(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate

[(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate (PubChem CID 89154713) has the molecular formula C12H19ClO4 and a molecular weight of 262.73 g/mol. Its IUPAC name is [(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate.

Molecular Properties

Compound Name[(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate
PubChem CID89154713
Molecular FormulaC12H19ClO4
Molecular Weight262.73 g/mol
Exact Mass262.10
IUPAC Name[(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate
SMILESCO[C@H]1[C@H]([C@]2(C)CO2)CCC[C@H]1OC(=O)CCl
InChIInChI=1S/C12H19ClO4/c1-12(7-16-12)8-4-3-5-9(11(8)15-2)17-10(14)6-13/h8-9,11H,3-7H2,1-2H3/t8-,9-,11+,12+/m1/s1
InChIKeyVKQAYXRFMWIIHG-LSKIRQOJSA-N
XLogP1.74
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.73
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate?
The IUPAC name of [(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate (CID 89154713) is [(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate.
What is the SMILES notation for [(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate?
The canonical SMILES for [(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate is CO[C@H]1[C@H]([C@]2(C)CO2)CCC[C@H]1OC(=O)CCl.
What is the InChIKey of [(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate?
The InChIKey is VKQAYXRFMWIIHG-LSKIRQOJSA-N. The full InChI is InChI=1S/C12H19ClO4/c1-12(7-16-12)8-4-3-5-9(11(8)15-2)17-10(14)6-13/h8-9,11H,3-7H2,1-2H3/t8-,9-,11+,12+/m1/s1.
What are the key properties of [(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate?
[(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate has a molecular weight of 262.73 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate is sourced from PubChem (CID 89154713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).