dimethyl (3aR,8aR)-3,3a,5,6,7,8a-hexahydro-2H-cyclopenta[f][1]benzofuran-4,8-dicarboxylate

C15H18O5 — CID 134959826

IUPACdimethyl (3aR,8aR)-3,3a,5,6,7,8a-hexahydro-2H-cyclopenta[f][1]benzofuran-4,8-dicarboxylate
SMILESCOC(=O)C1=C2CCCC2=C(C(=O)OC)[C@@H]2OCC[C@H]12
InChIInChI=1S/C15H18O5/c1-18-14(16)11-8-4-3-5-9(8)12(15(17)19-2)13-10(11)6-7-20-13/h10,13H,3-7H2,1-2H3/t10-,13-/m1/s1
InChIKeyLOQBZIKAOIOAOQ-ZWNOBZJWSA-N
MW278.30 g/mol
LogP1.53
Rot. Bonds2

About dimethyl (3aR,8aR)-3,3a,5,6,7,8a-hexahydro-2H-cyclopenta[f][1]benzofuran-4,8-dicarboxylate

dimethyl (3aR,8aR)-3,3a,5,6,7,8a-hexahydro-2H-cyclopenta[f][1]benzofuran-4,8-dicarboxylate (PubChem CID 134959826) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is dimethyl (3aR,8aR)-3,3a,5,6,7,8a-hexahydro-2H-cyclopenta[f][1]benzofuran-4,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,8aR)-3,3a,5,6,7,8a-hexahydro-2H-cyclopenta[f][1]benzofuran-4,8-dicarboxylate
PubChem CID134959826
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namedimethyl (3aR,8aR)-3,3a,5,6,7,8a-hexahydro-2H-cyclopenta[f][1]benzofuran-4,8-dicarboxylate
SMILESCOC(=O)C1=C2CCCC2=C(C(=O)OC)[C@@H]2OCC[C@H]12
InChIInChI=1S/C15H18O5/c1-18-14(16)11-8-4-3-5-9(8)12(15(17)19-2)13-10(11)6-7-20-13/h10,13H,3-7H2,1-2H3/t10-,13-/m1/s1
InChIKeyLOQBZIKAOIOAOQ-ZWNOBZJWSA-N
XLogP1.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,8aR)-3,3a,5,6,7,8a-hexahydro-2H-cyclopenta[f][1]benzofuran-4,8-dicarboxylate?
The IUPAC name of dimethyl (3aR,8aR)-3,3a,5,6,7,8a-hexahydro-2H-cyclopenta[f][1]benzofuran-4,8-dicarboxylate (CID 134959826) is dimethyl (3aR,8aR)-3,3a,5,6,7,8a-hexahydro-2H-cyclopenta[f][1]benzofuran-4,8-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,8aR)-3,3a,5,6,7,8a-hexahydro-2H-cyclopenta[f][1]benzofuran-4,8-dicarboxylate?
The canonical SMILES for dimethyl (3aR,8aR)-3,3a,5,6,7,8a-hexahydro-2H-cyclopenta[f][1]benzofuran-4,8-dicarboxylate is COC(=O)C1=C2CCCC2=C(C(=O)OC)[C@@H]2OCC[C@H]12.
What is the InChIKey of dimethyl (3aR,8aR)-3,3a,5,6,7,8a-hexahydro-2H-cyclopenta[f][1]benzofuran-4,8-dicarboxylate?
The InChIKey is LOQBZIKAOIOAOQ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H18O5/c1-18-14(16)11-8-4-3-5-9(8)12(15(17)19-2)13-10(11)6-7-20-13/h10,13H,3-7H2,1-2H3/t10-,13-/m1/s1.
What are the key properties of dimethyl (3aR,8aR)-3,3a,5,6,7,8a-hexahydro-2H-cyclopenta[f][1]benzofuran-4,8-dicarboxylate?
dimethyl (3aR,8aR)-3,3a,5,6,7,8a-hexahydro-2H-cyclopenta[f][1]benzofuran-4,8-dicarboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,8aR)-3,3a,5,6,7,8a-hexahydro-2H-cyclopenta[f][1]benzofuran-4,8-dicarboxylate is sourced from PubChem (CID 134959826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).