methyl (3aR,8bS)-8-oxo-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-6-carboxylate

C12H14O5 — CID 10988315

IUPACmethyl (3aR,8bS)-8-oxo-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-6-carboxylate
SMILESCOC(=O)C1CC(=O)C2=C(C1)O[C@H]1OCC[C@@H]21
InChIInChI=1S/C12H14O5/c1-15-11(14)6-4-8(13)10-7-2-3-16-12(7)17-9(10)5-6/h6-7,12H,2-5H2,1H3/t6?,7-,12+/m0/s1
InChIKeyDBGBCTLSWWJJRN-ZSEDYMPZSA-N
MW238.24 g/mol
LogP0.79
Rot. Bonds1

About methyl (3aR,8bS)-8-oxo-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-6-carboxylate

methyl (3aR,8bS)-8-oxo-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-6-carboxylate (PubChem CID 10988315) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl (3aR,8bS)-8-oxo-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,8bS)-8-oxo-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-6-carboxylate
PubChem CID10988315
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl (3aR,8bS)-8-oxo-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-6-carboxylate
SMILESCOC(=O)C1CC(=O)C2=C(C1)O[C@H]1OCC[C@@H]21
InChIInChI=1S/C12H14O5/c1-15-11(14)6-4-8(13)10-7-2-3-16-12(7)17-9(10)5-6/h6-7,12H,2-5H2,1H3/t6?,7-,12+/m0/s1
InChIKeyDBGBCTLSWWJJRN-ZSEDYMPZSA-N
XLogP0.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,8bS)-8-oxo-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-6-carboxylate?
The IUPAC name of methyl (3aR,8bS)-8-oxo-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-6-carboxylate (CID 10988315) is methyl (3aR,8bS)-8-oxo-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-6-carboxylate.
What is the SMILES notation for methyl (3aR,8bS)-8-oxo-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-6-carboxylate?
The canonical SMILES for methyl (3aR,8bS)-8-oxo-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-6-carboxylate is COC(=O)C1CC(=O)C2=C(C1)O[C@H]1OCC[C@@H]21.
What is the InChIKey of methyl (3aR,8bS)-8-oxo-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-6-carboxylate?
The InChIKey is DBGBCTLSWWJJRN-ZSEDYMPZSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-11(14)6-4-8(13)10-7-2-3-16-12(7)17-9(10)5-6/h6-7,12H,2-5H2,1H3/t6?,7-,12+/m0/s1.
What are the key properties of methyl (3aR,8bS)-8-oxo-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-6-carboxylate?
methyl (3aR,8bS)-8-oxo-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-6-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,8bS)-8-oxo-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-6-carboxylate is sourced from PubChem (CID 10988315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).