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

C10H12O6 — CID 135070643

IUPACdimethyl (5R)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2C(=O)O[C@@H]2C1
InChIInChI=1S/C10H12O6/c1-14-8(12)10(9(13)15-2)3-5-6(4-10)16-7(5)11/h5-6H,3-4H2,1-2H3/t5?,6-/m1/s1
InChIKeyIHLDJPOFBXBZKZ-PRJDIBJQSA-N
MW228.20 g/mol
LogP-0.35
Rot. Bonds2

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

dimethyl (5R)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (PubChem CID 135070643) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is dimethyl (5R)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5R)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
PubChem CID135070643
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namedimethyl (5R)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2C(=O)O[C@@H]2C1
InChIInChI=1S/C10H12O6/c1-14-8(12)10(9(13)15-2)3-5-6(4-10)16-7(5)11/h5-6H,3-4H2,1-2H3/t5?,6-/m1/s1
InChIKeyIHLDJPOFBXBZKZ-PRJDIBJQSA-N
XLogP-0.35
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 ≤ 5-0.35
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

cis-diethyl (3S,4R)-3-hydroxy-4-methylcyclopentane-1,1-dicarboxylate
CID 389875
dimethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
CID 15498799
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 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
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
Dimethyl 1,2,5-trimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730027
Dimethyl 4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730029
Dimethyl 3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate
CID 73820192
dimethyl (3S)-3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate
CID 135000891
dimethyl (1R,2R,5S)-2,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 168303108

Frequently Asked Questions

What is the IUPAC name of dimethyl (5R)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The IUPAC name of dimethyl (5R)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (CID 135070643) is dimethyl (5R)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (5R)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (5R)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)CC2C(=O)O[C@@H]2C1.
What is the InChIKey of dimethyl (5R)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The InChIKey is IHLDJPOFBXBZKZ-PRJDIBJQSA-N. The full InChI is InChI=1S/C10H12O6/c1-14-8(12)10(9(13)15-2)3-5-6(4-10)16-7(5)11/h5-6H,3-4H2,1-2H3/t5?,6-/m1/s1.
What are the key properties of dimethyl (5R)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
dimethyl (5R)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate has a molecular weight of 228.20 g/mol, XLogP of -0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5R)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 135070643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).