methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate

C13H12O4 — CID 89472289

IUPACmethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)O[C@@H]1c1ccccc1C2
InChIInChI=1S/C13H12O4/c1-16-12(15)13-6-8-4-2-3-5-9(8)11(13)17-10(14)7-13/h2-5,11H,6-7H2,1H3/t11-,13+/m1/s1
InChIKeyZABKFEGQULTELH-YPMHNXCESA-N
MW232.24 g/mol
LogP1.39
Rot. Bonds1

About methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate

methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate (PubChem CID 89472289) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
PubChem CID89472289
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Namemethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)O[C@@H]1c1ccccc1C2
InChIInChI=1S/C13H12O4/c1-16-12(15)13-6-8-4-2-3-5-9(8)11(13)17-10(14)7-13/h2-5,11H,6-7H2,1H3/t11-,13+/m1/s1
InChIKeyZABKFEGQULTELH-YPMHNXCESA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate?
The IUPAC name of methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate (CID 89472289) is methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate?
The canonical SMILES for methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate is COC(=O)[C@@]12CC(=O)O[C@@H]1c1ccccc1C2.
What is the InChIKey of methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate?
The InChIKey is ZABKFEGQULTELH-YPMHNXCESA-N. The full InChI is InChI=1S/C13H12O4/c1-16-12(15)13-6-8-4-2-3-5-9(8)11(13)17-10(14)7-13/h2-5,11H,6-7H2,1H3/t11-,13+/m1/s1.
What are the key properties of methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate?
methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate is sourced from PubChem (CID 89472289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).