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

C13H18O6 — CID 71730027

IUPACdimethyl (1S,2S,5R)-1,2,5-trimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@]2(C)OC(=O)[C@@]2(C)[C@@H]1C
InChIInChI=1S/C13H18O6/c1-7-12(3)8(14)19-11(12,2)6-13(7,9(15)17-4)10(16)18-5/h7H,6H2,1-5H3/t7-,11+,12+/m0/s1
InChIKeyAMQKPVJPEGKZTD-UPZJHPNMSA-N
MW270.28 g/mol
LogP0.68
Rot. Bonds2

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

dimethyl (1S,2S,5R)-1,2,5-trimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (PubChem CID 71730027) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is dimethyl (1S,2S,5R)-1,2,5-trimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,5R)-1,2,5-trimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
PubChem CID71730027
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namedimethyl (1S,2S,5R)-1,2,5-trimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@]2(C)OC(=O)[C@@]2(C)[C@@H]1C
InChIInChI=1S/C13H18O6/c1-7-12(3)8(14)19-11(12,2)6-13(7,9(15)17-4)10(16)18-5/h7H,6H2,1-5H3/t7-,11+,12+/m0/s1
InChIKeyAMQKPVJPEGKZTD-UPZJHPNMSA-N
XLogP0.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.68
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'}

Analyze dimethyl (1S,2S,5R)-1,2,5-trimethyl-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 (1S,2S,5R)-1,2,5-trimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,5R)-1,2,5-trimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (CID 71730027) is dimethyl (1S,2S,5R)-1,2,5-trimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,5R)-1,2,5-trimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,5R)-1,2,5-trimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@]2(C)OC(=O)[C@@]2(C)[C@@H]1C.
What is the InChIKey of dimethyl (1S,2S,5R)-1,2,5-trimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The InChIKey is AMQKPVJPEGKZTD-UPZJHPNMSA-N. The full InChI is InChI=1S/C13H18O6/c1-7-12(3)8(14)19-11(12,2)6-13(7,9(15)17-4)10(16)18-5/h7H,6H2,1-5H3/t7-,11+,12+/m0/s1.
What are the key properties of dimethyl (1S,2S,5R)-1,2,5-trimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
dimethyl (1S,2S,5R)-1,2,5-trimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate has a molecular weight of 270.28 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,5R)-1,2,5-trimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 71730027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).