(1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid

C8H10O4 — CID 67612924

IUPAC(1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCCC1OC(=O)[C@@]2(C(=O)O)C[C@@H]12
InChIInChI=1S/C8H10O4/c1-2-5-4-3-8(4,6(9)10)7(11)12-5/h4-5H,2-3H2,1H3,(H,9,10)/t4-,5?,8-/m0/s1
InChIKeyFHOKTWXBWWVARP-XCPYXMJXSA-N
MW170.16 g/mol
LogP0.41
Rot. Bonds2

About (1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid

(1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 67612924) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID67612924
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCCC1OC(=O)[C@@]2(C(=O)O)C[C@@H]12
InChIInChI=1S/C8H10O4/c1-2-5-4-3-8(4,6(9)10)7(11)12-5/h4-5H,2-3H2,1H3,(H,9,10)/t4-,5?,8-/m0/s1
InChIKeyFHOKTWXBWWVARP-XCPYXMJXSA-N
XLogP0.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid (CID 67612924) is (1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid is CCC1OC(=O)[C@@]2(C(=O)O)C[C@@H]12.
What is the InChIKey of (1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is FHOKTWXBWWVARP-XCPYXMJXSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-5-4-3-8(4,6(9)10)7(11)12-5/h4-5H,2-3H2,1H3,(H,9,10)/t4-,5?,8-/m0/s1.
What are the key properties of (1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
(1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 67612924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).