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

C11H14O6 — CID 71730014

IUPACdimethyl (1S,5R)-5-methyl-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)C1
InChIInChI=1S/C11H14O6/c1-10-5-11(8(13)15-2,9(14)16-3)4-6(10)7(12)17-10/h6H,4-5H2,1-3H3/t6-,10-/m1/s1
InChIKeyJRESBSZRTCASNB-LHLIQPBNSA-N
MW242.23 g/mol
LogP0.04
Rot. Bonds2

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

dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (PubChem CID 71730014) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
PubChem CID71730014
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namedimethyl (1S,5R)-5-methyl-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)C1
InChIInChI=1S/C11H14O6/c1-10-5-11(8(13)15-2,9(14)16-3)4-6(10)7(12)17-10/h6H,4-5H2,1-3H3/t6-,10-/m1/s1
InChIKeyJRESBSZRTCASNB-LHLIQPBNSA-N
XLogP0.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.04
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

methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate
CID 11032791
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
dimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate
CID 135007258
methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 176864765
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate
CID 102120144
methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate
CID 10912517
methyl (2R,3R,4R)-5-(hydroxymethyl)-2,3,4-trimethyl-6-oxooxane-2-carboxylate
CID 10751921
dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 727231
dimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 139262230
methyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate
CID 156581769

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The IUPAC name of dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (CID 71730014) is dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,5R)-5-methyl-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)C1.
What is the InChIKey of dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The InChIKey is JRESBSZRTCASNB-LHLIQPBNSA-N. The full InChI is InChI=1S/C11H14O6/c1-10-5-11(8(13)15-2,9(14)16-3)4-6(10)7(12)17-10/h6H,4-5H2,1-3H3/t6-,10-/m1/s1.
What are the key properties of dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate has a molecular weight of 242.23 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 71730014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).