dimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate

C16H18O5 — CID 135021511

IUPACdimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2CCc3ccccc3[C@@H]1O2
InChIInChI=1S/C16H18O5/c1-19-14(17)16(15(18)20-2)9-11-8-7-10-5-3-4-6-12(10)13(16)21-11/h3-6,11,13H,7-9H2,1-2H3/t11-,13+/m1/s1
InChIKeyGIJOLVBFTNIAKY-YPMHNXCESA-N
MW290.31 g/mol
LogP1.80
Rot. Bonds2

About dimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate

dimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate (PubChem CID 135021511) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is dimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate
PubChem CID135021511
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Namedimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2CCc3ccccc3[C@@H]1O2
InChIInChI=1S/C16H18O5/c1-19-14(17)16(15(18)20-2)9-11-8-7-10-5-3-4-6-12(10)13(16)21-11/h3-6,11,13H,7-9H2,1-2H3/t11-,13+/m1/s1
InChIKeyGIJOLVBFTNIAKY-YPMHNXCESA-N
XLogP1.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate?
The IUPAC name of dimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate (CID 135021511) is dimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate.
What is the SMILES notation for dimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate?
The canonical SMILES for dimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2CCc3ccccc3[C@@H]1O2.
What is the InChIKey of dimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate?
The InChIKey is GIJOLVBFTNIAKY-YPMHNXCESA-N. The full InChI is InChI=1S/C16H18O5/c1-19-14(17)16(15(18)20-2)9-11-8-7-10-5-3-4-6-12(10)13(16)21-11/h3-6,11,13H,7-9H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of dimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate?
dimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate has a molecular weight of 290.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,10R)-13-oxatricyclo[8.2.1.02,7]trideca-2,4,6-triene-12,12-dicarboxylate is sourced from PubChem (CID 135021511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).