dimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

C20H22O8 — CID 139185587

IUPACdimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCC[C@]12CC(C(=O)OC)(C(=O)OC)[C@H](c3ccc(C(=O)OC)cc3)[C@H]1C(=O)O2
InChIInChI=1S/C20H22O8/c1-5-19-10-20(17(23)26-3,18(24)27-4)13(14(19)16(22)28-19)11-6-8-12(9-7-11)15(21)25-2/h6-9,13-14H,5,10H2,1-4H3/t13-,14+,19+/m1/s1
InChIKeyAUGLPQHGFFRFHQ-TYILLQQXSA-N
MW390.39 g/mol
LogP1.61
Rot. Bonds5

About dimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

dimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (PubChem CID 139185587) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is dimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
PubChem CID139185587
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Namedimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCC[C@]12CC(C(=O)OC)(C(=O)OC)[C@H](c3ccc(C(=O)OC)cc3)[C@H]1C(=O)O2
InChIInChI=1S/C20H22O8/c1-5-19-10-20(17(23)26-3,18(24)27-4)13(14(19)16(22)28-19)11-6-8-12(9-7-11)15(21)25-2/h6-9,13-14H,5,10H2,1-4H3/t13-,14+,19+/m1/s1
InChIKeyAUGLPQHGFFRFHQ-TYILLQQXSA-N
XLogP1.61
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze dimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (CID 139185587) is dimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is CC[C@]12CC(C(=O)OC)(C(=O)OC)[C@H](c3ccc(C(=O)OC)cc3)[C@H]1C(=O)O2.
What is the InChIKey of dimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The InChIKey is AUGLPQHGFFRFHQ-TYILLQQXSA-N. The full InChI is InChI=1S/C20H22O8/c1-5-19-10-20(17(23)26-3,18(24)27-4)13(14(19)16(22)28-19)11-6-8-12(9-7-11)15(21)25-2/h6-9,13-14H,5,10H2,1-4H3/t13-,14+,19+/m1/s1.
What are the key properties of dimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
dimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate has a molecular weight of 390.39 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,5S)-5-ethyl-2-(4-methoxycarbonylphenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 139185587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).