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

C12H16O6 — CID 71730018

IUPACdimethyl (1S,5R)-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@]2(C)OC(=O)[C@@]2(C)C1
InChIInChI=1S/C12H16O6/c1-10-5-12(8(14)16-3,9(15)17-4)6-11(10,2)18-7(10)13/h5-6H2,1-4H3/t10-,11-/m1/s1
InChIKeyZZMILIOHRHOKSK-GHMZBOCLSA-N
MW256.25 g/mol
LogP0.43
Rot. Bonds2

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

dimethyl (1S,5R)-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (PubChem CID 71730018) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl (1S,5R)-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5R)-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
PubChem CID71730018
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl (1S,5R)-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@]2(C)OC(=O)[C@@]2(C)C1
InChIInChI=1S/C12H16O6/c1-10-5-12(8(14)16-3,9(15)17-4)6-11(10,2)18-7(10)13/h5-6H2,1-4H3/t10-,11-/m1/s1
InChIKeyZZMILIOHRHOKSK-GHMZBOCLSA-N
XLogP0.43
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 ≤ 50.43
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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Related Compounds

dimethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
CID 15498799
Diallyl 5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71729999
2-Ethyl 3,3-dimethyl (1R,2R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
CID 71730000
Dimethyl 2a-methyl-1-oxohexahydro-1H,4H-pentaleno[1,6a-b]oxete-4,4-dicarboxylate
CID 71730002
Dimethyl 2-oxohexahydro-2H-indeno[7a,1-b]oxete-4,4(4aH)-dicarboxylate
CID 71730003
1,1'-((1S,5R)-5-Methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-diyl)diethanone
CID 71730010
Dimethyl 2,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730012
Dimethy 5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
Methyl 3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
2-Ethyl 3,3-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
CID 71730023
Diethyl 7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730024
Di-tert-butyl 5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730025

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5R)-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The IUPAC name of dimethyl (1S,5R)-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (CID 71730018) is dimethyl (1S,5R)-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5R)-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,5R)-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@]2(C)OC(=O)[C@@]2(C)C1.
What is the InChIKey of dimethyl (1S,5R)-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The InChIKey is ZZMILIOHRHOKSK-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H16O6/c1-10-5-12(8(14)16-3,9(15)17-4)6-11(10,2)18-7(10)13/h5-6H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of dimethyl (1S,5R)-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
dimethyl (1S,5R)-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5R)-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 71730018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).