ethoxyethane;6-oxabicyclo[3.1.0]hexane;prop-2-en-1-ol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol;trifluoroborane

C20H38BF3O5 — CID 160580100

IUPACethoxyethane;6-oxabicyclo[3.1.0]hexane;prop-2-en-1-ol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol;trifluoroborane
SMILESC1CC2OC2C1.C=CCO.C=CCO[C@@H]1CCC[C@H]1O.CCOCC.FB(F)F
InChIInChI=1S/C8H14O2.C5H8O.C4H10O.C3H6O.BF3/c1-2-6-10-8-5-3-4-7(8)9;1-2-4-5(3-1)6-4;1-3-5-4-2;1-2-3-4;2-1(3)4/h2,7-9H,1,3-6H2;4-5H,1-3H2;3-4H2,1-2H3;2,4H,1,3H2;/t7-,8-;;;;/m1..../s1
InChIKeyRBRAHFFKVOQJBX-PCZIFVQPSA-N
MW426.33 g/mol
LogP4.13
Rot. Bonds6

About ethoxyethane;6-oxabicyclo[3.1.0]hexane;prop-2-en-1-ol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol;trifluoroborane

ethoxyethane;6-oxabicyclo[3.1.0]hexane;prop-2-en-1-ol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol;trifluoroborane (PubChem CID 160580100) has the molecular formula C20H38BF3O5 and a molecular weight of 426.33 g/mol. Its IUPAC name is ethoxyethane;6-oxabicyclo[3.1.0]hexane;prop-2-en-1-ol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol;trifluoroborane.

Molecular Properties

Compound Nameethoxyethane;6-oxabicyclo[3.1.0]hexane;prop-2-en-1-ol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol;trifluoroborane
PubChem CID160580100
Molecular FormulaC20H38BF3O5
Molecular Weight426.33 g/mol
Exact Mass426.28
IUPAC Nameethoxyethane;6-oxabicyclo[3.1.0]hexane;prop-2-en-1-ol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol;trifluoroborane
SMILESC1CC2OC2C1.C=CCO.C=CCO[C@@H]1CCC[C@H]1O.CCOCC.FB(F)F
InChIInChI=1S/C8H14O2.C5H8O.C4H10O.C3H6O.BF3/c1-2-6-10-8-5-3-4-7(8)9;1-2-4-5(3-1)6-4;1-3-5-4-2;1-2-3-4;2-1(3)4/h2,7-9H,1,3-6H2;4-5H,1-3H2;3-4H2,1-2H3;2,4H,1,3H2;/t7-,8-;;;;/m1..../s1
InChIKeyRBRAHFFKVOQJBX-PCZIFVQPSA-N
XLogP4.13
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 ethoxyethane;6-oxabicyclo[3.1.0]hexane;prop-2-en-1-ol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol;trifluoroborane?
The IUPAC name of ethoxyethane;6-oxabicyclo[3.1.0]hexane;prop-2-en-1-ol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol;trifluoroborane (CID 160580100) is ethoxyethane;6-oxabicyclo[3.1.0]hexane;prop-2-en-1-ol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol;trifluoroborane.
What is the SMILES notation for ethoxyethane;6-oxabicyclo[3.1.0]hexane;prop-2-en-1-ol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol;trifluoroborane?
The canonical SMILES for ethoxyethane;6-oxabicyclo[3.1.0]hexane;prop-2-en-1-ol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol;trifluoroborane is C1CC2OC2C1.C=CCO.C=CCO[C@@H]1CCC[C@H]1O.CCOCC.FB(F)F.
What is the InChIKey of ethoxyethane;6-oxabicyclo[3.1.0]hexane;prop-2-en-1-ol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol;trifluoroborane?
The InChIKey is RBRAHFFKVOQJBX-PCZIFVQPSA-N. The full InChI is InChI=1S/C8H14O2.C5H8O.C4H10O.C3H6O.BF3/c1-2-6-10-8-5-3-4-7(8)9;1-2-4-5(3-1)6-4;1-3-5-4-2;1-2-3-4;2-1(3)4/h2,7-9H,1,3-6H2;4-5H,1-3H2;3-4H2,1-2H3;2,4H,1,3H2;/t7-,8-;;;;/m1..../s1.
What are the key properties of ethoxyethane;6-oxabicyclo[3.1.0]hexane;prop-2-en-1-ol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol;trifluoroborane?
ethoxyethane;6-oxabicyclo[3.1.0]hexane;prop-2-en-1-ol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol;trifluoroborane has a molecular weight of 426.33 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;6-oxabicyclo[3.1.0]hexane;prop-2-en-1-ol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol;trifluoroborane is sourced from PubChem (CID 160580100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).