dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate

C9H12O5 — CID 14970965

IUPACdimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2OC2C1
InChIInChI=1S/C9H12O5/c1-12-7(10)9(8(11)13-2)3-5-6(4-9)14-5/h5-6H,3-4H2,1-2H3
InChIKeyKEELKQOHJJJIPZ-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.12
Rot. Bonds2

About dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate

dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate (PubChem CID 14970965) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
PubChem CID14970965
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namedimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2OC2C1
InChIInChI=1S/C9H12O5/c1-12-7(10)9(8(11)13-2)3-5-6(4-9)14-5/h5-6H,3-4H2,1-2H3
InChIKeyKEELKQOHJJJIPZ-UHFFFAOYSA-N
XLogP-0.12
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate?
The IUPAC name of dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate (CID 14970965) is dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate?
The canonical SMILES for dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)CC2OC2C1.
What is the InChIKey of dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate?
The InChIKey is KEELKQOHJJJIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-12-7(10)9(8(11)13-2)3-5-6(4-9)14-5/h5-6H,3-4H2,1-2H3.
What are the key properties of dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate?
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate has a molecular weight of 200.19 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate is sourced from PubChem (CID 14970965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).