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

C13H16O6 — CID 71730030

IUPACdimethyl (1R,4S,7S)-3-oxo-2-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C(=O)O[C@@]23CCC[C@@H]13
InChIInChI=1S/C13H16O6/c1-17-10(15)12(11(16)18-2)6-7-9(14)19-13(7)5-3-4-8(12)13/h7-8H,3-6H2,1-2H3/t7-,8+,13+/m1/s1
InChIKeyXGNWWDZWMOMOTD-UJVNDKKSSA-N
MW268.26 g/mol
LogP0.43
Rot. Bonds2

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

dimethyl (1R,4S,7S)-3-oxo-2-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate (PubChem CID 71730030) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is dimethyl (1R,4S,7S)-3-oxo-2-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S,7S)-3-oxo-2-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate
PubChem CID71730030
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Namedimethyl (1R,4S,7S)-3-oxo-2-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C(=O)O[C@@]23CCC[C@@H]13
InChIInChI=1S/C13H16O6/c1-17-10(15)12(11(16)18-2)6-7-9(14)19-13(7)5-3-4-8(12)13/h7-8H,3-6H2,1-2H3/t7-,8+,13+/m1/s1
InChIKeyXGNWWDZWMOMOTD-UJVNDKKSSA-N
XLogP0.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.43
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'}

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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 2a-methyl-1-oxohexahydro-1H,4H-pentaleno[1,6a-b]oxete-4,4-dicarboxylate
CID 71730002
Dimethyl 2-oxohexahydro-2H-indeno[7a,1-b]oxete-4,4(4aH)-dicarboxylate
CID 71730003
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
ditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
CID 139095358

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S,7S)-3-oxo-2-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate?
The IUPAC name of dimethyl (1R,4S,7S)-3-oxo-2-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate (CID 71730030) is dimethyl (1R,4S,7S)-3-oxo-2-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S,7S)-3-oxo-2-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S,7S)-3-oxo-2-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2C(=O)O[C@@]23CCC[C@@H]13.
What is the InChIKey of dimethyl (1R,4S,7S)-3-oxo-2-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate?
The InChIKey is XGNWWDZWMOMOTD-UJVNDKKSSA-N. The full InChI is InChI=1S/C13H16O6/c1-17-10(15)12(11(16)18-2)6-7-9(14)19-13(7)5-3-4-8(12)13/h7-8H,3-6H2,1-2H3/t7-,8+,13+/m1/s1.
What are the key properties of dimethyl (1R,4S,7S)-3-oxo-2-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate?
dimethyl (1R,4S,7S)-3-oxo-2-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate has a molecular weight of 268.26 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4S,7S)-3-oxo-2-oxatricyclo[5.3.0.01,4]decane-6,6-dicarboxylate is sourced from PubChem (CID 71730030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).