6,7-dideuterio-2,4-dioxabicyclo[3.2.0]hept-6-en-3-one

C5H4O3 — CID 134897984

IUPAC6,7-dideuterio-2,4-dioxabicyclo[3.2.0]hept-6-en-3-one
SMILES[2H]C1=C([2H])C2OC(=O)OC12
InChIInChI=1S/C5H4O3/c6-5-7-3-1-2-4(3)8-5/h1-4H/i1D,2D
InChIKeyRFEVPZXWJZCVKZ-QDNHWIQGSA-N
MW114.10 g/mol
LogP0.46
Rot. Bonds

About 6,7-dideuterio-2,4-dioxabicyclo[3.2.0]hept-6-en-3-one

6,7-dideuterio-2,4-dioxabicyclo[3.2.0]hept-6-en-3-one (PubChem CID 134897984) has the molecular formula C5H4O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 6,7-dideuterio-2,4-dioxabicyclo[3.2.0]hept-6-en-3-one.

Molecular Properties

Compound Name6,7-dideuterio-2,4-dioxabicyclo[3.2.0]hept-6-en-3-one
PubChem CID134897984
Molecular FormulaC5H4O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name6,7-dideuterio-2,4-dioxabicyclo[3.2.0]hept-6-en-3-one
SMILES[2H]C1=C([2H])C2OC(=O)OC12
InChIInChI=1S/C5H4O3/c6-5-7-3-1-2-4(3)8-5/h1-4H/i1D,2D
InChIKeyRFEVPZXWJZCVKZ-QDNHWIQGSA-N
XLogP0.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,7-dideuterio-2,4-dioxabicyclo[3.2.0]hept-6-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 124542857
(2Z,14Z)-17,19-dioxabicyclo[14.3.0]nonadeca-2,14-dien-18-one
CID 23567726
(3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one
CID 91561582
4-benzoyl-1,3-dioxetan-2-one
CID 139798399
4-ethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
CID 20657039
4-[tri(propan-2-yl)silyloxymethyl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
CID 3702841
4-(sulfanylmethyl)-1,3-dioxetan-2-one
CID 140769777
(4S,5S)-2-oxo-1,3-dioxolane-4,5-dicarboxylic acid
CID 102101581
(4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one
CID 58446547
4-(aminomethyl)-1,3-dioxetan-2-one
CID 175900406
9,11-dioxatricyclo[6.3.2.02,7]trideca-2,4,6-trien-10-one
CID 175866594
(1R,5S,6R,8S)-6,7,8,9-tetrahydroxy-2,4-dioxabicyclo[3.3.1]nonan-3-one
CID 11788970

Frequently Asked Questions

What is the IUPAC name of 6,7-dideuterio-2,4-dioxabicyclo[3.2.0]hept-6-en-3-one?
The IUPAC name of 6,7-dideuterio-2,4-dioxabicyclo[3.2.0]hept-6-en-3-one (CID 134897984) is 6,7-dideuterio-2,4-dioxabicyclo[3.2.0]hept-6-en-3-one.
What is the SMILES notation for 6,7-dideuterio-2,4-dioxabicyclo[3.2.0]hept-6-en-3-one?
The canonical SMILES for 6,7-dideuterio-2,4-dioxabicyclo[3.2.0]hept-6-en-3-one is [2H]C1=C([2H])C2OC(=O)OC12.
What is the InChIKey of 6,7-dideuterio-2,4-dioxabicyclo[3.2.0]hept-6-en-3-one?
The InChIKey is RFEVPZXWJZCVKZ-QDNHWIQGSA-N. The full InChI is InChI=1S/C5H4O3/c6-5-7-3-1-2-4(3)8-5/h1-4H/i1D,2D.
What are the key properties of 6,7-dideuterio-2,4-dioxabicyclo[3.2.0]hept-6-en-3-one?
6,7-dideuterio-2,4-dioxabicyclo[3.2.0]hept-6-en-3-one has a molecular weight of 114.10 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dideuterio-2,4-dioxabicyclo[3.2.0]hept-6-en-3-one is sourced from PubChem (CID 134897984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).