(1S,5R,6R)-2-oxo-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid

C9H10O4 — CID 134846521

IUPAC(1S,5R,6R)-2-oxo-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESC/C=C/[C@@H]1[C@H]2COC(=O)[C@@]12C(=O)O
InChIInChI=1S/C9H10O4/c1-2-3-5-6-4-13-8(12)9(5,6)7(10)11/h2-3,5-6H,4H2,1H3,(H,10,11)/b3-2+/t5-,6-,9+/m1/s1
InChIKeyYHTGCGQNTZEWCB-OWSQRQHBSA-N
MW182.17 g/mol
LogP0.44
Rot. Bonds2

About (1S,5R,6R)-2-oxo-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid

(1S,5R,6R)-2-oxo-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 134846521) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (1S,5R,6R)-2-oxo-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6R)-2-oxo-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID134846521
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(1S,5R,6R)-2-oxo-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESC/C=C/[C@@H]1[C@H]2COC(=O)[C@@]12C(=O)O
InChIInChI=1S/C9H10O4/c1-2-3-5-6-4-13-8(12)9(5,6)7(10)11/h2-3,5-6H,4H2,1H3,(H,10,11)/b3-2+/t5-,6-,9+/m1/s1
InChIKeyYHTGCGQNTZEWCB-OWSQRQHBSA-N
XLogP0.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-2-oxo-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1S,5R,6R)-2-oxo-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid (CID 134846521) is (1S,5R,6R)-2-oxo-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1S,5R,6R)-2-oxo-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1S,5R,6R)-2-oxo-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid is C/C=C/[C@@H]1[C@H]2COC(=O)[C@@]12C(=O)O.
What is the InChIKey of (1S,5R,6R)-2-oxo-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is YHTGCGQNTZEWCB-OWSQRQHBSA-N. The full InChI is InChI=1S/C9H10O4/c1-2-3-5-6-4-13-8(12)9(5,6)7(10)11/h2-3,5-6H,4H2,1H3,(H,10,11)/b3-2+/t5-,6-,9+/m1/s1.
What are the key properties of (1S,5R,6R)-2-oxo-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
(1S,5R,6R)-2-oxo-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-2-oxo-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 134846521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).