dimethyl (1S,5R)-6-oxo-2-oxabicyclo[3.2.0]heptane-1,7-dicarboxylate

C10H12O6 — CID 10704525

IUPACdimethyl (1S,5R)-6-oxo-2-oxabicyclo[3.2.0]heptane-1,7-dicarboxylate
SMILESCOC(=O)C1C(=O)[C@@H]2CCO[C@]12C(=O)OC
InChIInChI=1S/C10H12O6/c1-14-8(12)6-7(11)5-3-4-16-10(5,6)9(13)15-2/h5-6H,3-4H2,1-2H3/t5-,6?,10-/m0/s1
InChIKeyMYMZPHKIOPAULW-KOTTWGJGSA-N
MW228.20 g/mol
LogP-0.69
Rot. Bonds2

About dimethyl (1S,5R)-6-oxo-2-oxabicyclo[3.2.0]heptane-1,7-dicarboxylate

dimethyl (1S,5R)-6-oxo-2-oxabicyclo[3.2.0]heptane-1,7-dicarboxylate (PubChem CID 10704525) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is dimethyl (1S,5R)-6-oxo-2-oxabicyclo[3.2.0]heptane-1,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5R)-6-oxo-2-oxabicyclo[3.2.0]heptane-1,7-dicarboxylate
PubChem CID10704525
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namedimethyl (1S,5R)-6-oxo-2-oxabicyclo[3.2.0]heptane-1,7-dicarboxylate
SMILESCOC(=O)C1C(=O)[C@@H]2CCO[C@]12C(=O)OC
InChIInChI=1S/C10H12O6/c1-14-8(12)6-7(11)5-3-4-16-10(5,6)9(13)15-2/h5-6H,3-4H2,1-2H3/t5-,6?,10-/m0/s1
InChIKeyMYMZPHKIOPAULW-KOTTWGJGSA-N
XLogP-0.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5R)-6-oxo-2-oxabicyclo[3.2.0]heptane-1,7-dicarboxylate?
The IUPAC name of dimethyl (1S,5R)-6-oxo-2-oxabicyclo[3.2.0]heptane-1,7-dicarboxylate (CID 10704525) is dimethyl (1S,5R)-6-oxo-2-oxabicyclo[3.2.0]heptane-1,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5R)-6-oxo-2-oxabicyclo[3.2.0]heptane-1,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,5R)-6-oxo-2-oxabicyclo[3.2.0]heptane-1,7-dicarboxylate is COC(=O)C1C(=O)[C@@H]2CCO[C@]12C(=O)OC.
What is the InChIKey of dimethyl (1S,5R)-6-oxo-2-oxabicyclo[3.2.0]heptane-1,7-dicarboxylate?
The InChIKey is MYMZPHKIOPAULW-KOTTWGJGSA-N. The full InChI is InChI=1S/C10H12O6/c1-14-8(12)6-7(11)5-3-4-16-10(5,6)9(13)15-2/h5-6H,3-4H2,1-2H3/t5-,6?,10-/m0/s1.
What are the key properties of dimethyl (1S,5R)-6-oxo-2-oxabicyclo[3.2.0]heptane-1,7-dicarboxylate?
dimethyl (1S,5R)-6-oxo-2-oxabicyclo[3.2.0]heptane-1,7-dicarboxylate has a molecular weight of 228.20 g/mol, XLogP of -0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5R)-6-oxo-2-oxabicyclo[3.2.0]heptane-1,7-dicarboxylate is sourced from PubChem (CID 10704525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).