(1S,2R,3S,5R)-2-ethyl-6-oxabicyclo[3.1.0]hexan-3-ol

C7H12O2 — CID 58470755

IUPAC(1S,2R,3S,5R)-2-ethyl-6-oxabicyclo[3.1.0]hexan-3-ol
SMILESCC[C@H]1[C@@H]2O[C@@H]2C[C@@H]1O
InChIInChI=1S/C7H12O2/c1-2-4-5(8)3-6-7(4)9-6/h4-8H,2-3H2,1H3/t4-,5+,6-,7+/m1/s1
InChIKeyBLWCAFPZOOQOLN-UCROKIRRSA-N
MW128.17 g/mol
LogP0.54
Rot. Bonds1

About (1S,2R,3S,5R)-2-ethyl-6-oxabicyclo[3.1.0]hexan-3-ol

(1S,2R,3S,5R)-2-ethyl-6-oxabicyclo[3.1.0]hexan-3-ol (PubChem CID 58470755) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (1S,2R,3S,5R)-2-ethyl-6-oxabicyclo[3.1.0]hexan-3-ol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-2-ethyl-6-oxabicyclo[3.1.0]hexan-3-ol
PubChem CID58470755
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(1S,2R,3S,5R)-2-ethyl-6-oxabicyclo[3.1.0]hexan-3-ol
SMILESCC[C@H]1[C@@H]2O[C@@H]2C[C@@H]1O
InChIInChI=1S/C7H12O2/c1-2-4-5(8)3-6-7(4)9-6/h4-8H,2-3H2,1H3/t4-,5+,6-,7+/m1/s1
InChIKeyBLWCAFPZOOQOLN-UCROKIRRSA-N
XLogP0.54
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.54
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,2R,3S,5R)-2-ethyl-6-oxabicyclo[3.1.0]hexan-3-ol?
The IUPAC name of (1S,2R,3S,5R)-2-ethyl-6-oxabicyclo[3.1.0]hexan-3-ol (CID 58470755) is (1S,2R,3S,5R)-2-ethyl-6-oxabicyclo[3.1.0]hexan-3-ol.
What is the SMILES notation for (1S,2R,3S,5R)-2-ethyl-6-oxabicyclo[3.1.0]hexan-3-ol?
The canonical SMILES for (1S,2R,3S,5R)-2-ethyl-6-oxabicyclo[3.1.0]hexan-3-ol is CC[C@H]1[C@@H]2O[C@@H]2C[C@@H]1O.
What is the InChIKey of (1S,2R,3S,5R)-2-ethyl-6-oxabicyclo[3.1.0]hexan-3-ol?
The InChIKey is BLWCAFPZOOQOLN-UCROKIRRSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-4-5(8)3-6-7(4)9-6/h4-8H,2-3H2,1H3/t4-,5+,6-,7+/m1/s1.
What are the key properties of (1S,2R,3S,5R)-2-ethyl-6-oxabicyclo[3.1.0]hexan-3-ol?
(1S,2R,3S,5R)-2-ethyl-6-oxabicyclo[3.1.0]hexan-3-ol has a molecular weight of 128.17 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-2-ethyl-6-oxabicyclo[3.1.0]hexan-3-ol is sourced from PubChem (CID 58470755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).