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

C5H8O2 — CID 131873297

IUPAC(1R,2R,5S)-2-deuterio-6-oxabicyclo[3.1.0]hexan-2-ol
SMILES[2H][C@@]1(O)CC[C@@H]2O[C@@H]21
InChIInChI=1S/C5H8O2/c6-3-1-2-4-5(3)7-4/h3-6H,1-2H2/t3-,4+,5-/m1/s1/i3D
InChIKeyNEMITCBDWZCQGL-DTKAGXPNSA-N
MW101.12 g/mol
LogP-0.09
Rot. Bonds

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

(1R,2R,5S)-2-deuterio-6-oxabicyclo[3.1.0]hexan-2-ol (PubChem CID 131873297) has the molecular formula C5H8O2 and a molecular weight of 101.12 g/mol. Its IUPAC name is (1R,2R,5S)-2-deuterio-6-oxabicyclo[3.1.0]hexan-2-ol.

Molecular Properties

Compound Name(1R,2R,5S)-2-deuterio-6-oxabicyclo[3.1.0]hexan-2-ol
PubChem CID131873297
Molecular FormulaC5H8O2
Molecular Weight101.12 g/mol
Exact Mass101.06
IUPAC Name(1R,2R,5S)-2-deuterio-6-oxabicyclo[3.1.0]hexan-2-ol
SMILES[2H][C@@]1(O)CC[C@@H]2O[C@@H]21
InChIInChI=1S/C5H8O2/c6-3-1-2-4-5(3)7-4/h3-6H,1-2H2/t3-,4+,5-/m1/s1/i3D
InChIKeyNEMITCBDWZCQGL-DTKAGXPNSA-N
XLogP-0.09
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.12
LogP ≤ 5-0.09
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 (1R,2R,5S)-2-deuterio-6-oxabicyclo[3.1.0]hexan-2-ol?
The IUPAC name of (1R,2R,5S)-2-deuterio-6-oxabicyclo[3.1.0]hexan-2-ol (CID 131873297) is (1R,2R,5S)-2-deuterio-6-oxabicyclo[3.1.0]hexan-2-ol.
What is the SMILES notation for (1R,2R,5S)-2-deuterio-6-oxabicyclo[3.1.0]hexan-2-ol?
The canonical SMILES for (1R,2R,5S)-2-deuterio-6-oxabicyclo[3.1.0]hexan-2-ol is [2H][C@@]1(O)CC[C@@H]2O[C@@H]21.
What is the InChIKey of (1R,2R,5S)-2-deuterio-6-oxabicyclo[3.1.0]hexan-2-ol?
The InChIKey is NEMITCBDWZCQGL-DTKAGXPNSA-N. The full InChI is InChI=1S/C5H8O2/c6-3-1-2-4-5(3)7-4/h3-6H,1-2H2/t3-,4+,5-/m1/s1/i3D.
What are the key properties of (1R,2R,5S)-2-deuterio-6-oxabicyclo[3.1.0]hexan-2-ol?
(1R,2R,5S)-2-deuterio-6-oxabicyclo[3.1.0]hexan-2-ol has a molecular weight of 101.12 g/mol, XLogP of -0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-deuterio-6-oxabicyclo[3.1.0]hexan-2-ol is sourced from PubChem (CID 131873297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).