methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate

C12H16O5 — CID 14362764

IUPACmethyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C)[C@@H]2O[C@@H]2[C@@H]2[C@H]1C(=O)O[C@H]2C
InChIInChI=1S/C12H16O5/c1-4-6(11(13)15-3)8-7(10-9(4)17-10)5(2)16-12(8)14/h4-10H,1-3H3/t4-,5+,6+,7+,8+,9+,10-/m1/s1
InChIKeyIKFGQFWUILKNCF-FXQWNPMTSA-N
MW240.25 g/mol
LogP0.37
Rot. Bonds1

About methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate

methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate (PubChem CID 14362764) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
PubChem CID14362764
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C)[C@@H]2O[C@@H]2[C@@H]2[C@H]1C(=O)O[C@H]2C
InChIInChI=1S/C12H16O5/c1-4-6(11(13)15-3)8-7(10-9(4)17-10)5(2)16-12(8)14/h4-10H,1-3H3/t4-,5+,6+,7+,8+,9+,10-/m1/s1
InChIKeyIKFGQFWUILKNCF-FXQWNPMTSA-N
XLogP0.37
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
CID 130351734
methyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate
CID 4976822
methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134979333
12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one
CID 22463397
dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679334
methyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167365315
methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134979334
methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 14043053
dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate
CID 135041164
dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 98524027
dimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate
CID 118047935
4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one
CID 5257478

Frequently Asked Questions

What is the IUPAC name of methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate?
The IUPAC name of methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate (CID 14362764) is methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate.
What is the SMILES notation for methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate?
The canonical SMILES for methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate is COC(=O)[C@H]1[C@@H](C)[C@@H]2O[C@@H]2[C@@H]2[C@H]1C(=O)O[C@H]2C.
What is the InChIKey of methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate?
The InChIKey is IKFGQFWUILKNCF-FXQWNPMTSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-6(11(13)15-3)8-7(10-9(4)17-10)5(2)16-12(8)14/h4-10H,1-3H3/t4-,5+,6+,7+,8+,9+,10-/m1/s1.
What are the key properties of methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate?
methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate is sourced from PubChem (CID 14362764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).