(1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol

C6H8O3 — CID 11557285

IUPAC(1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C6H8O3/c7-5-3-1-2-4(9-3)6(5)8/h1-8H/t3-,4+,5+,6-
InChIKeyYATRXMNGSLWFHT-GUCUJZIJSA-N
MW128.13 g/mol
LogP-0.95
Rot. Bonds

About (1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol

(1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol (PubChem CID 11557285) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
PubChem CID11557285
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C6H8O3/c7-5-3-1-2-4(9-3)6(5)8/h1-8H/t3-,4+,5+,6-
InChIKeyYATRXMNGSLWFHT-GUCUJZIJSA-N
XLogP-0.95
TPSA49.69 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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol?
The IUPAC name of (1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol (CID 11557285) is (1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol?
The canonical SMILES for (1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol is O[C@@H]1[C@H](O)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol?
The InChIKey is YATRXMNGSLWFHT-GUCUJZIJSA-N. The full InChI is InChI=1S/C6H8O3/c7-5-3-1-2-4(9-3)6(5)8/h1-8H/t3-,4+,5+,6-.
What are the key properties of (1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol?
(1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-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 (1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol is sourced from PubChem (CID 11557285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).