dimethyl (1S,2S,6R,7R)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-ene-8,9-dicarboxylate

C13H16O7 — CID 134883112

IUPACdimethyl (1S,2S,6R,7R)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-ene-8,9-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2O[C@H]1[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C13H16O7/c1-13(2)19-9-7-5(11(14)16-3)6(12(15)17-4)8(18-7)10(9)20-13/h7-10H,1-4H3/t7-,8+,9-,10+
InChIKeyAFBXOZZDIZUARR-YNFQOJQRSA-N
MW284.26 g/mol
LogP-0.07
Rot. Bonds2

About dimethyl (1S,2S,6R,7R)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-ene-8,9-dicarboxylate

dimethyl (1S,2S,6R,7R)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-ene-8,9-dicarboxylate (PubChem CID 134883112) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is dimethyl (1S,2S,6R,7R)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-ene-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,6R,7R)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-ene-8,9-dicarboxylate
PubChem CID134883112
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Namedimethyl (1S,2S,6R,7R)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-ene-8,9-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2O[C@H]1[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C13H16O7/c1-13(2)19-9-7-5(11(14)16-3)6(12(15)17-4)8(18-7)10(9)20-13/h7-10H,1-4H3/t7-,8+,9-,10+
InChIKeyAFBXOZZDIZUARR-YNFQOJQRSA-N
XLogP-0.07
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,6R,7R)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-ene-8,9-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,6R,7R)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-ene-8,9-dicarboxylate (CID 134883112) is dimethyl (1S,2S,6R,7R)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-ene-8,9-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,6R,7R)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-ene-8,9-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,6R,7R)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-ene-8,9-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2O[C@H]1[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of dimethyl (1S,2S,6R,7R)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-ene-8,9-dicarboxylate?
The InChIKey is AFBXOZZDIZUARR-YNFQOJQRSA-N. The full InChI is InChI=1S/C13H16O7/c1-13(2)19-9-7-5(11(14)16-3)6(12(15)17-4)8(18-7)10(9)20-13/h7-10H,1-4H3/t7-,8+,9-,10+.
What are the key properties of dimethyl (1S,2S,6R,7R)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-ene-8,9-dicarboxylate?
dimethyl (1S,2S,6R,7R)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-ene-8,9-dicarboxylate has a molecular weight of 284.26 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,6R,7R)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-ene-8,9-dicarboxylate is sourced from PubChem (CID 134883112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).