methyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate

C13H11ClO4 — CID 89472088

IUPACmethyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)O[C@@H]1c1cc(Cl)ccc1C2
InChIInChI=1S/C13H11ClO4/c1-17-12(16)13-5-7-2-3-8(14)4-9(7)11(13)18-10(15)6-13/h2-4,11H,5-6H2,1H3/t11-,13+/m1/s1
InChIKeyKAPNCXMUIMKRTB-YPMHNXCESA-N
MW266.68 g/mol
LogP2.04
Rot. Bonds1

About methyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate

methyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate (PubChem CID 89472088) has the molecular formula C13H11ClO4 and a molecular weight of 266.68 g/mol. Its IUPAC name is methyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
PubChem CID89472088
Molecular FormulaC13H11ClO4
Molecular Weight266.68 g/mol
Exact Mass266.03
IUPAC Namemethyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)O[C@@H]1c1cc(Cl)ccc1C2
InChIInChI=1S/C13H11ClO4/c1-17-12(16)13-5-7-2-3-8(14)4-9(7)11(13)18-10(15)6-13/h2-4,11H,5-6H2,1H3/t11-,13+/m1/s1
InChIKeyKAPNCXMUIMKRTB-YPMHNXCESA-N
XLogP2.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate with MolForge

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Related Compounds

ethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54584602
ethyl 3-(3-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54586526
3a-(4-Chloro-phenyl)-3,3,6,6-tetramethyl-tetrahydro-furo[3,2-b]furan-2,5-dione
CID 2916078
methyl (3aS,8bS)-8-fluoro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 145548374
methyl (2R,3R)-2-(4-chlorophenyl)-5-oxooxolane-3-carboxylate
CID 149884983
methyl (3aS,8bR)-7-fluoro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 101580409
methyl 8-fluoro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89464695
methyl 7-fluoro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89464711
methyl (3aS,8bR)-6-methyl-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89472087
methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89472289
ethyl (1S,2S)-6-chloro-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate
CID 44463658
Ethyl 2-(5-chloro-1-hydroxy-2,3-dihydroinden-1-yl)acetate
CID 53853212

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate?
The IUPAC name of methyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate (CID 89472088) is methyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate?
The canonical SMILES for methyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate is COC(=O)[C@@]12CC(=O)O[C@@H]1c1cc(Cl)ccc1C2.
What is the InChIKey of methyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate?
The InChIKey is KAPNCXMUIMKRTB-YPMHNXCESA-N. The full InChI is InChI=1S/C13H11ClO4/c1-17-12(16)13-5-7-2-3-8(14)4-9(7)11(13)18-10(15)6-13/h2-4,11H,5-6H2,1H3/t11-,13+/m1/s1.
What are the key properties of methyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate?
methyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate has a molecular weight of 266.68 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate is sourced from PubChem (CID 89472088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).