(1S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C7H10O3 — CID 10329394

IUPAC(1S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)C1CC[C@@H]2O[C@H]2C1
InChIInChI=1S/C7H10O3/c8-7(9)4-1-2-5-6(3-4)10-5/h4-6H,1-3H2,(H,8,9)/t4?,5-,6-/m0/s1
InChIKeyOXQXGKNECHBVMO-VZLNHYCJSA-N
MW142.15 g/mol
LogP0.64
Rot. Bonds1

About (1S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

(1S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 10329394) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (1S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID10329394
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(1S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)C1CC[C@@H]2O[C@H]2C1
InChIInChI=1S/C7H10O3/c8-7(9)4-1-2-5-6(3-4)10-5/h4-6H,1-3H2,(H,8,9)/t4?,5-,6-/m0/s1
InChIKeyOXQXGKNECHBVMO-VZLNHYCJSA-N
XLogP0.64
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of (1S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 10329394) is (1S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for (1S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is O=C(O)C1CC[C@@H]2O[C@H]2C1.
What is the InChIKey of (1S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is OXQXGKNECHBVMO-VZLNHYCJSA-N. The full InChI is InChI=1S/C7H10O3/c8-7(9)4-1-2-5-6(3-4)10-5/h4-6H,1-3H2,(H,8,9)/t4?,5-,6-/m0/s1.
What are the key properties of (1S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
(1S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 142.15 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 10329394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).