dimethyl (1R,5R)-3-oxo-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate

C9H10O6 — CID 57407593

IUPACdimethyl (1R,5R)-3-oxo-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C9H10O6/c1-13-7(11)9(8(12)14-2)4-3-5(10)15-6(4)9/h4,6H,3H2,1-2H3/t4-,6+/m0/s1
InChIKeyLCUHEZXKCPZGHK-UJURSFKZSA-N
MW214.17 g/mol
LogP-0.74
Rot. Bonds2

About dimethyl (1R,5R)-3-oxo-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate

dimethyl (1R,5R)-3-oxo-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate (PubChem CID 57407593) has the molecular formula C9H10O6 and a molecular weight of 214.17 g/mol. Its IUPAC name is dimethyl (1R,5R)-3-oxo-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5R)-3-oxo-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate
PubChem CID57407593
Molecular FormulaC9H10O6
Molecular Weight214.17 g/mol
Exact Mass214.05
IUPAC Namedimethyl (1R,5R)-3-oxo-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C9H10O6/c1-13-7(11)9(8(12)14-2)4-3-5(10)15-6(4)9/h4,6H,3H2,1-2H3/t4-,6+/m0/s1
InChIKeyLCUHEZXKCPZGHK-UJURSFKZSA-N
XLogP-0.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 5-0.74
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'}

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Related Compounds

ethyl (1S,5R)-2-oxo-3-oxabicyclo(3.1.0)hexane-1-carboxylate
CID 10654701
ethyl (1R,5S)-2-oxo-3-oxabicyclo(3.1.0)hexane-1-carboxylate
CID 10678725
Ethyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 10487113
Ethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 10678726
Methyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14226982
Methyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 13207557
Ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14196489
methyl (1S,4S,5R)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14220444
1-Ethoxycarbonyl-4,6-dimethyl-3-oxabicyclo[3.1.0]-hexan-2-one
CID 14764262
(1S,4S,5S,6S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxabicyclo[3.1.0]hexane-4-carboxylic acid
CID 101567035
methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 102198782
ethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 134918890

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5R)-3-oxo-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate?
The IUPAC name of dimethyl (1R,5R)-3-oxo-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate (CID 57407593) is dimethyl (1R,5R)-3-oxo-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5R)-3-oxo-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,5R)-3-oxo-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of dimethyl (1R,5R)-3-oxo-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate?
The InChIKey is LCUHEZXKCPZGHK-UJURSFKZSA-N. The full InChI is InChI=1S/C9H10O6/c1-13-7(11)9(8(12)14-2)4-3-5(10)15-6(4)9/h4,6H,3H2,1-2H3/t4-,6+/m0/s1.
What are the key properties of dimethyl (1R,5R)-3-oxo-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate?
dimethyl (1R,5R)-3-oxo-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate has a molecular weight of 214.17 g/mol, XLogP of -0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5R)-3-oxo-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate is sourced from PubChem (CID 57407593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).