methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate

C8H8O3 — CID 134996809

IUPACmethyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILES[2H]C1=CC=CC2([2H])OC12C(=O)OC
InChIInChI=1S/C8H8O3/c1-10-7(9)8-5-3-2-4-6(8)11-8/h2-6H,1H3/i5D,6D
InChIKeyQABTZOKANJRUFL-KCZCTXNHSA-N
MW154.16 g/mol
LogP0.42
Rot. Bonds1

About methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate

methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (PubChem CID 134996809) has the molecular formula C8H8O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
PubChem CID134996809
Molecular FormulaC8H8O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILES[2H]C1=CC=CC2([2H])OC12C(=O)OC
InChIInChI=1S/C8H8O3/c1-10-7(9)8-5-3-2-4-6(8)11-8/h2-6H,1H3/i5D,6D
InChIKeyQABTZOKANJRUFL-KCZCTXNHSA-N
XLogP0.42
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.42
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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Related Compounds

Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414263
(3As,7ar)-2,2-dimethyl-7ah-benzo[1,3]dioxole-3a-carboxylic acid methyl ester
CID 10584559
ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 10820809
Tert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488874
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethan-1-one
CID 71416055
Diethyl 3,6-dihydro-2H-pyran-2,2-dicarboxylate
CID 556968
methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 131243860
Methyl 6-deuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414264
Methyl 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488875
Methyl 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488876
methyl (1R,6S)-2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 15507809
Methyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 24851551

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The IUPAC name of methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (CID 134996809) is methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is [2H]C1=CC=CC2([2H])OC12C(=O)OC.
What is the InChIKey of methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The InChIKey is QABTZOKANJRUFL-KCZCTXNHSA-N. The full InChI is InChI=1S/C8H8O3/c1-10-7(9)8-5-3-2-4-6(8)11-8/h2-6H,1H3/i5D,6D.
What are the key properties of methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate has a molecular weight of 154.16 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is sourced from PubChem (CID 134996809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).