methyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate

C8H10O4 — CID 11665474

IUPACmethyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C(=O)C[C@@H](O)[C@@H]21
InChIInChI=1S/C8H10O4/c1-12-8(11)7-5-3(9)2-4(10)6(5)7/h3,5-7,9H,2H2,1H3/t3-,5+,6-,7-/m1/s1
InChIKeySGPGIJVZOFJSLN-VYNVVFCLSA-N
MW170.16 g/mol
LogP-0.64
Rot. Bonds1

About methyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate

methyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 11665474) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID11665474
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C(=O)C[C@@H](O)[C@@H]21
InChIInChI=1S/C8H10O4/c1-12-8(11)7-5-3(9)2-4(10)6(5)7/h3,5-7,9H,2H2,1H3/t3-,5+,6-,7-/m1/s1
InChIKeySGPGIJVZOFJSLN-VYNVVFCLSA-N
XLogP-0.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 11665474) is methyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate is COC(=O)[C@H]1[C@@H]2C(=O)C[C@@H](O)[C@@H]21.
What is the InChIKey of methyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is SGPGIJVZOFJSLN-VYNVVFCLSA-N. The full InChI is InChI=1S/C8H10O4/c1-12-8(11)7-5-3(9)2-4(10)6(5)7/h3,5-7,9H,2H2,1H3/t3-,5+,6-,7-/m1/s1.
What are the key properties of methyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
methyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 170.16 g/mol, XLogP of -0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 11665474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).