dimethyl (1S,5R)-4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

C12H16O6 — CID 71730029

IUPACdimethyl (1S,5R)-4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C(=O)O[C@]2(C)C1C
InChIInChI=1S/C12H16O6/c1-6-11(2)7(8(13)18-11)5-12(6,9(14)16-3)10(15)17-4/h6-7H,5H2,1-4H3/t6?,7-,11-/m1/s1
InChIKeyLUVCYAMBOUFBCH-IAOKNKMBSA-N
MW256.25 g/mol
LogP0.29
Rot. Bonds2

About dimethyl (1S,5R)-4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

dimethyl (1S,5R)-4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (PubChem CID 71730029) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl (1S,5R)-4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5R)-4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
PubChem CID71730029
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl (1S,5R)-4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C(=O)O[C@]2(C)C1C
InChIInChI=1S/C12H16O6/c1-6-11(2)7(8(13)18-11)5-12(6,9(14)16-3)10(15)17-4/h6-7H,5H2,1-4H3/t6?,7-,11-/m1/s1
InChIKeyLUVCYAMBOUFBCH-IAOKNKMBSA-N
XLogP0.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5R)-4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The IUPAC name of dimethyl (1S,5R)-4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (CID 71730029) is dimethyl (1S,5R)-4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5R)-4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,5R)-4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2C(=O)O[C@]2(C)C1C.
What is the InChIKey of dimethyl (1S,5R)-4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The InChIKey is LUVCYAMBOUFBCH-IAOKNKMBSA-N. The full InChI is InChI=1S/C12H16O6/c1-6-11(2)7(8(13)18-11)5-12(6,9(14)16-3)10(15)17-4/h6-7H,5H2,1-4H3/t6?,7-,11-/m1/s1.
What are the key properties of dimethyl (1S,5R)-4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
dimethyl (1S,5R)-4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5R)-4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 71730029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).