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

C10H12O6 — CID 15498799

IUPACdimethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@@H]2OC(=O)[C@@H]21
InChIInChI=1S/C10H12O6/c1-14-8(12)10(9(13)15-2)4-3-5-6(10)7(11)16-5/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1
InChIKeyCKCVBODUTJAWGY-NTSWFWBYSA-N
MW228.20 g/mol
LogP-0.35
Rot. Bonds2

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

dimethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate (PubChem CID 15498799) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is dimethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
PubChem CID15498799
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namedimethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@@H]2OC(=O)[C@@H]21
InChIInChI=1S/C10H12O6/c1-14-8(12)10(9(13)15-2)4-3-5-6(10)7(11)16-5/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1
InChIKeyCKCVBODUTJAWGY-NTSWFWBYSA-N
XLogP-0.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.35
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 (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-Ethyl 3,3-dimethyl (1R,2R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
CID 71730000
Dimethyl 2,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730012
Dimethy 5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
Methyl 3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
Dimethyl (1S,5R)-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730018
2-Ethyl 3,3-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
CID 71730023
Di-tert-butyl 5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730025
Dimethyl 1,2,5-trimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730027
Dimethyl 4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730029
dimethyl (5R)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 135070643
ditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
CID 139095358
dimethyl (1R,4S,5S)-4-hexyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
CID 166439614

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate?
The IUPAC name of dimethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate (CID 15498799) is dimethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC[C@@H]2OC(=O)[C@@H]21.
What is the InChIKey of dimethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate?
The InChIKey is CKCVBODUTJAWGY-NTSWFWBYSA-N. The full InChI is InChI=1S/C10H12O6/c1-14-8(12)10(9(13)15-2)4-3-5-6(10)7(11)16-5/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1.
What are the key properties of dimethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate?
dimethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate has a molecular weight of 228.20 g/mol, XLogP of -0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate is sourced from PubChem (CID 15498799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).