dimethyl (1S,4R,7S)-4-methyl-2-oxo-3-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate

C14H18O6 — CID 71730002

IUPACdimethyl (1S,4R,7S)-4-methyl-2-oxo-3-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@]2(C)OC(=O)[C@]23CCC[C@H]13
InChIInChI=1S/C14H18O6/c1-12-7-13(9(15)18-2,10(16)19-3)8-5-4-6-14(8,12)11(17)20-12/h8H,4-7H2,1-3H3/t8-,12-,14-/m1/s1
InChIKeyBOSHDPQMBWEQJP-IHPUGEDLSA-N
MW282.29 g/mol
LogP0.82
Rot. Bonds2

About dimethyl (1S,4R,7S)-4-methyl-2-oxo-3-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate

dimethyl (1S,4R,7S)-4-methyl-2-oxo-3-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate (PubChem CID 71730002) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is dimethyl (1S,4R,7S)-4-methyl-2-oxo-3-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R,7S)-4-methyl-2-oxo-3-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate
PubChem CID71730002
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namedimethyl (1S,4R,7S)-4-methyl-2-oxo-3-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@]2(C)OC(=O)[C@]23CCC[C@H]13
InChIInChI=1S/C14H18O6/c1-12-7-13(9(15)18-2,10(16)19-3)8-5-4-6-14(8,12)11(17)20-12/h8H,4-7H2,1-3H3/t8-,12-,14-/m1/s1
InChIKeyBOSHDPQMBWEQJP-IHPUGEDLSA-N
XLogP0.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.82
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,4R,7S)-4-methyl-2-oxo-3-oxatricyclo[5.3.0.01,4]decane-6,6-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

CID 71730000
CID 71730000
CID 71730003
CID 71730003
CID 71730012
CID 71730012
CID 71730014
CID 71730014
CID 71730017
CID 71730017
CID 71730018
CID 71730018
CID 71730023
CID 71730023
CID 71730025
CID 71730025
CID 71730027
CID 71730027
CID 71730029
CID 71730029
CID 71730030
CID 71730030
CID 139095358
CID 139095358

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4R,7S)-4-methyl-2-oxo-3-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate?
The IUPAC name of dimethyl (1S,4R,7S)-4-methyl-2-oxo-3-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate (CID 71730002) is dimethyl (1S,4R,7S)-4-methyl-2-oxo-3-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R,7S)-4-methyl-2-oxo-3-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R,7S)-4-methyl-2-oxo-3-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@]2(C)OC(=O)[C@]23CCC[C@H]13.
What is the InChIKey of dimethyl (1S,4R,7S)-4-methyl-2-oxo-3-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate?
The InChIKey is BOSHDPQMBWEQJP-IHPUGEDLSA-N. The full InChI is InChI=1S/C14H18O6/c1-12-7-13(9(15)18-2,10(16)19-3)8-5-4-6-14(8,12)11(17)20-12/h8H,4-7H2,1-3H3/t8-,12-,14-/m1/s1.
What are the key properties of dimethyl (1S,4R,7S)-4-methyl-2-oxo-3-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate?
dimethyl (1S,4R,7S)-4-methyl-2-oxo-3-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate has a molecular weight of 282.29 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4R,7S)-4-methyl-2-oxo-3-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate is sourced from PubChem (CID 71730002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).