(3aS,9aS)-4,7,8,9-tetrahydro-3aH-cyclopenta[h][1]benzofuran-3,5-dione

C11H12O3 — CID 138965880

IUPAC(3aS,9aS)-4,7,8,9-tetrahydro-3aH-cyclopenta[h][1]benzofuran-3,5-dione
SMILESO=C1C=C2CCC[C@@]23OCC(=O)[C@H]3C1
InChIInChI=1S/C11H12O3/c12-8-4-7-2-1-3-11(7)9(5-8)10(13)6-14-11/h4,9H,1-3,5-6H2/t9-,11-/m1/s1
InChIKeyPGXKTNFUCRAKSD-MWLCHTKSSA-N
MW192.21 g/mol
LogP1.02
Rot. Bonds

About (3aS,9aS)-4,7,8,9-tetrahydro-3aH-cyclopenta[h][1]benzofuran-3,5-dione

(3aS,9aS)-4,7,8,9-tetrahydro-3aH-cyclopenta[h][1]benzofuran-3,5-dione (PubChem CID 138965880) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (3aS,9aS)-4,7,8,9-tetrahydro-3aH-cyclopenta[h][1]benzofuran-3,5-dione.

Molecular Properties

Compound Name(3aS,9aS)-4,7,8,9-tetrahydro-3aH-cyclopenta[h][1]benzofuran-3,5-dione
PubChem CID138965880
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(3aS,9aS)-4,7,8,9-tetrahydro-3aH-cyclopenta[h][1]benzofuran-3,5-dione
SMILESO=C1C=C2CCC[C@@]23OCC(=O)[C@H]3C1
InChIInChI=1S/C11H12O3/c12-8-4-7-2-1-3-11(7)9(5-8)10(13)6-14-11/h4,9H,1-3,5-6H2/t9-,11-/m1/s1
InChIKeyPGXKTNFUCRAKSD-MWLCHTKSSA-N
XLogP1.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-4,7,8,9-tetrahydro-3aH-cyclopenta[h][1]benzofuran-3,5-dione?
The IUPAC name of (3aS,9aS)-4,7,8,9-tetrahydro-3aH-cyclopenta[h][1]benzofuran-3,5-dione (CID 138965880) is (3aS,9aS)-4,7,8,9-tetrahydro-3aH-cyclopenta[h][1]benzofuran-3,5-dione.
What is the SMILES notation for (3aS,9aS)-4,7,8,9-tetrahydro-3aH-cyclopenta[h][1]benzofuran-3,5-dione?
The canonical SMILES for (3aS,9aS)-4,7,8,9-tetrahydro-3aH-cyclopenta[h][1]benzofuran-3,5-dione is O=C1C=C2CCC[C@@]23OCC(=O)[C@H]3C1.
What is the InChIKey of (3aS,9aS)-4,7,8,9-tetrahydro-3aH-cyclopenta[h][1]benzofuran-3,5-dione?
The InChIKey is PGXKTNFUCRAKSD-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H12O3/c12-8-4-7-2-1-3-11(7)9(5-8)10(13)6-14-11/h4,9H,1-3,5-6H2/t9-,11-/m1/s1.
What are the key properties of (3aS,9aS)-4,7,8,9-tetrahydro-3aH-cyclopenta[h][1]benzofuran-3,5-dione?
(3aS,9aS)-4,7,8,9-tetrahydro-3aH-cyclopenta[h][1]benzofuran-3,5-dione has a molecular weight of 192.21 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-4,7,8,9-tetrahydro-3aH-cyclopenta[h][1]benzofuran-3,5-dione is sourced from PubChem (CID 138965880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).