(4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione

C15H18O3 — CID 15276259

IUPAC(4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione
SMILESC[C@@H]1CC(=O)[C@@]2(C)[C@H](C)C3=CC(=O)OC3=C[C@@]12C
InChIInChI=1S/C15H18O3/c1-8-5-12(16)15(4)9(2)10-6-13(17)18-11(10)7-14(8,15)3/h6-9H,5H2,1-4H3/t8-,9-,14+,15-/m1/s1
InChIKeyHKNJJLPZSUGXIH-NRYLCXMISA-N
MW246.31 g/mol
LogP2.62
Rot. Bonds

About (4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione

(4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione (PubChem CID 15276259) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione.

Molecular Properties

Compound Name(4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione
PubChem CID15276259
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione
SMILESC[C@@H]1CC(=O)[C@@]2(C)[C@H](C)C3=CC(=O)OC3=C[C@@]12C
InChIInChI=1S/C15H18O3/c1-8-5-12(16)15(4)9(2)10-6-13(17)18-11(10)7-14(8,15)3/h6-9H,5H2,1-4H3/t8-,9-,14+,15-/m1/s1
InChIKeyHKNJJLPZSUGXIH-NRYLCXMISA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione?
The IUPAC name of (4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione (CID 15276259) is (4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione.
What is the SMILES notation for (4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione?
The canonical SMILES for (4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione is C[C@@H]1CC(=O)[C@@]2(C)[C@H](C)C3=CC(=O)OC3=C[C@@]12C.
What is the InChIKey of (4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione?
The InChIKey is HKNJJLPZSUGXIH-NRYLCXMISA-N. The full InChI is InChI=1S/C15H18O3/c1-8-5-12(16)15(4)9(2)10-6-13(17)18-11(10)7-14(8,15)3/h6-9H,5H2,1-4H3/t8-,9-,14+,15-/m1/s1.
What are the key properties of (4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione?
(4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione has a molecular weight of 246.31 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione is sourced from PubChem (CID 15276259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).