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

C22H44O6 — CID 158507898

IUPACethane;(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;(2S,3S)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;propane
SMILESCC.CC.CCC.CCC.O[C@@H]1C2OC2C=C[C@@H]1O.O[C@@H]1[C@H](O)C=CC2O[C@H]21
InChIInChI=1S/2C6H8O3.2C3H8.2C2H6/c2*7-3-1-2-4-6(9-4)5(3)8;2*1-3-2;2*1-2/h2*1-8H;2*3H2,1-2H3;2*1-2H3/t3-,4?,5-,6?;3-,4?,5-,6-;;;;/m01..../s1
InChIKeyHKRJZNCFAYOVIA-BVUMGAMQSA-N
MW404.59 g/mol
LogP2.98
Rot. Bonds

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

ethane;(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;(2S,3S)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;propane (PubChem CID 158507898) has the molecular formula C22H44O6 and a molecular weight of 404.59 g/mol. Its IUPAC name is ethane;(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;(2S,3S)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;propane.

Molecular Properties

Compound Nameethane;(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;(2S,3S)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;propane
PubChem CID158507898
Molecular FormulaC22H44O6
Molecular Weight404.59 g/mol
Exact Mass404.31
IUPAC Nameethane;(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;(2S,3S)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;propane
SMILESCC.CC.CCC.CCC.O[C@@H]1C2OC2C=C[C@@H]1O.O[C@@H]1[C@H](O)C=CC2O[C@H]21
InChIInChI=1S/2C6H8O3.2C3H8.2C2H6/c2*7-3-1-2-4-6(9-4)5(3)8;2*1-3-2;2*1-2/h2*1-8H;2*3H2,1-2H3;2*1-2H3/t3-,4?,5-,6?;3-,4?,5-,6-;;;;/m01..../s1
InChIKeyHKRJZNCFAYOVIA-BVUMGAMQSA-N
XLogP2.98
TPSA105.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;(2S,3S)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;(2S,3S)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;propane?
The IUPAC name of ethane;(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;(2S,3S)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;propane (CID 158507898) is ethane;(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;(2S,3S)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;propane.
What is the SMILES notation for ethane;(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;(2S,3S)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;propane?
The canonical SMILES for ethane;(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;(2S,3S)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;propane is CC.CC.CCC.CCC.O[C@@H]1C2OC2C=C[C@@H]1O.O[C@@H]1[C@H](O)C=CC2O[C@H]21.
What is the InChIKey of ethane;(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;(2S,3S)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;propane?
The InChIKey is HKRJZNCFAYOVIA-BVUMGAMQSA-N. The full InChI is InChI=1S/2C6H8O3.2C3H8.2C2H6/c2*7-3-1-2-4-6(9-4)5(3)8;2*1-3-2;2*1-2/h2*1-8H;2*3H2,1-2H3;2*1-2H3/t3-,4?,5-,6?;3-,4?,5-,6-;;;;/m01..../s1.
What are the key properties of ethane;(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;(2S,3S)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;propane?
ethane;(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;(2S,3S)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;propane has a molecular weight of 404.59 g/mol, XLogP of 2.98, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1S,2R,3R)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;(2S,3S)-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol;propane is sourced from PubChem (CID 158507898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).