(1S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-one

C4H4O3 — CID 14557075

IUPAC(1S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESO=C1OC[C@@H]2O[C@H]12
InChIInChI=1S/C4H4O3/c5-4-3-2(7-3)1-6-4/h2-3H,1H2/t2-,3-/m0/s1
InChIKeyZEHAHQNJTOLTDB-HRFVKAFMSA-N
MW100.07 g/mol
LogP-0.69
Rot. Bonds

About (1S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-one

(1S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-one (PubChem CID 14557075) has the molecular formula C4H4O3 and a molecular weight of 100.07 g/mol. Its IUPAC name is (1S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-one
PubChem CID14557075
Molecular FormulaC4H4O3
Molecular Weight100.07 g/mol
Exact Mass100.02
IUPAC Name(1S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESO=C1OC[C@@H]2O[C@H]12
InChIInChI=1S/C4H4O3/c5-4-3-2(7-3)1-6-4/h2-3H,1H2/t2-,3-/m0/s1
InChIKeyZEHAHQNJTOLTDB-HRFVKAFMSA-N
XLogP-0.69
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.07
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-one (CID 14557075) is (1S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-one is O=C1OC[C@@H]2O[C@H]12.
What is the InChIKey of (1S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The InChIKey is ZEHAHQNJTOLTDB-HRFVKAFMSA-N. The full InChI is InChI=1S/C4H4O3/c5-4-3-2(7-3)1-6-4/h2-3H,1H2/t2-,3-/m0/s1.
What are the key properties of (1S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-one?
(1S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-one has a molecular weight of 100.07 g/mol, XLogP of -0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 14557075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).