(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol

C6H8O3 — CID 58805440

IUPAC(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol
SMILESO[C@@H]1[C@H](O)C=CC2O[C@H]21
InChIInChI=1S/C6H8O3/c7-3-1-2-4-6(9-4)5(3)8/h1-8H/t3-,4?,5-,6-/m1/s1
InChIKeyJKZWMSHRWLYMOD-UEPKTDPCSA-N
MW128.13 g/mol
LogP-0.95
Rot. Bonds

About (1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol

(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol (PubChem CID 58805440) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol
PubChem CID58805440
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol
SMILESO[C@@H]1[C@H](O)C=CC2O[C@H]21
InChIInChI=1S/C6H8O3/c7-3-1-2-4-6(9-4)5(3)8/h1-8H/t3-,4?,5-,6-/m1/s1
InChIKeyJKZWMSHRWLYMOD-UEPKTDPCSA-N
XLogP-0.95
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol?
The IUPAC name of (1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol (CID 58805440) is (1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol.
What is the SMILES notation for (1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol?
The canonical SMILES for (1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol is O[C@@H]1[C@H](O)C=CC2O[C@H]21.
What is the InChIKey of (1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol?
The InChIKey is JKZWMSHRWLYMOD-UEPKTDPCSA-N. The full InChI is InChI=1S/C6H8O3/c7-3-1-2-4-6(9-4)5(3)8/h1-8H/t3-,4?,5-,6-/m1/s1.
What are the key properties of (1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol?
(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol has a molecular weight of 128.13 g/mol, XLogP of -0.95, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol is sourced from PubChem (CID 58805440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).