methyl (3aS,8bR)-6-methyl-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate

C14H14O4 — CID 89472087

IUPACmethyl (3aS,8bR)-6-methyl-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)O[C@@H]1c1ccc(C)cc1C2
InChIInChI=1S/C14H14O4/c1-8-3-4-10-9(5-8)6-14(13(16)17-2)7-11(15)18-12(10)14/h3-5,12H,6-7H2,1-2H3/t12-,14+/m1/s1
InChIKeyJDYXWDOHUOXXTJ-OCCSQVGLSA-N
MW246.26 g/mol
LogP1.70
Rot. Bonds1

About methyl (3aS,8bR)-6-methyl-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate

methyl (3aS,8bR)-6-methyl-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate (PubChem CID 89472087) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl (3aS,8bR)-6-methyl-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8bR)-6-methyl-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
PubChem CID89472087
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namemethyl (3aS,8bR)-6-methyl-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)O[C@@H]1c1ccc(C)cc1C2
InChIInChI=1S/C14H14O4/c1-8-3-4-10-9(5-8)6-14(13(16)17-2)7-11(15)18-12(10)14/h3-5,12H,6-7H2,1-2H3/t12-,14+/m1/s1
InChIKeyJDYXWDOHUOXXTJ-OCCSQVGLSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3aS,8bR)-6-methyl-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)-6-methyl-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate?
The IUPAC name of methyl (3aS,8bR)-6-methyl-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate (CID 89472087) is methyl (3aS,8bR)-6-methyl-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aS,8bR)-6-methyl-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate?
The canonical SMILES for methyl (3aS,8bR)-6-methyl-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate is COC(=O)[C@@]12CC(=O)O[C@@H]1c1ccc(C)cc1C2.
What is the InChIKey of methyl (3aS,8bR)-6-methyl-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate?
The InChIKey is JDYXWDOHUOXXTJ-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H14O4/c1-8-3-4-10-9(5-8)6-14(13(16)17-2)7-11(15)18-12(10)14/h3-5,12H,6-7H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of methyl (3aS,8bR)-6-methyl-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate?
methyl (3aS,8bR)-6-methyl-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8bR)-6-methyl-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate is sourced from PubChem (CID 89472087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).