(3aS,9aS)-1,3a,4,5,8,9-hexahydrocyclopenta[d][2]benzofuran-3,7-dione

C11H12O3 — CID 11194850

IUPAC(3aS,9aS)-1,3a,4,5,8,9-hexahydrocyclopenta[d][2]benzofuran-3,7-dione
SMILESO=C1CC[C@]23COC(=O)[C@H]2CCC=C13
InChIInChI=1S/C11H12O3/c12-9-4-5-11-6-14-10(13)8(11)3-1-2-7(9)11/h2,8H,1,3-6H2/t8-,11-/m1/s1
InChIKeyZZNGUUVCAPPIAH-LDYMZIIASA-N
MW192.21 g/mol
LogP1.23
Rot. Bonds

About (3aS,9aS)-1,3a,4,5,8,9-hexahydrocyclopenta[d][2]benzofuran-3,7-dione

(3aS,9aS)-1,3a,4,5,8,9-hexahydrocyclopenta[d][2]benzofuran-3,7-dione (PubChem CID 11194850) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (3aS,9aS)-1,3a,4,5,8,9-hexahydrocyclopenta[d][2]benzofuran-3,7-dione.

Molecular Properties

Compound Name(3aS,9aS)-1,3a,4,5,8,9-hexahydrocyclopenta[d][2]benzofuran-3,7-dione
PubChem CID11194850
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(3aS,9aS)-1,3a,4,5,8,9-hexahydrocyclopenta[d][2]benzofuran-3,7-dione
SMILESO=C1CC[C@]23COC(=O)[C@H]2CCC=C13
InChIInChI=1S/C11H12O3/c12-9-4-5-11-6-14-10(13)8(11)3-1-2-7(9)11/h2,8H,1,3-6H2/t8-,11-/m1/s1
InChIKeyZZNGUUVCAPPIAH-LDYMZIIASA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-1,3a,4,5,8,9-hexahydrocyclopenta[d][2]benzofuran-3,7-dione?
The IUPAC name of (3aS,9aS)-1,3a,4,5,8,9-hexahydrocyclopenta[d][2]benzofuran-3,7-dione (CID 11194850) is (3aS,9aS)-1,3a,4,5,8,9-hexahydrocyclopenta[d][2]benzofuran-3,7-dione.
What is the SMILES notation for (3aS,9aS)-1,3a,4,5,8,9-hexahydrocyclopenta[d][2]benzofuran-3,7-dione?
The canonical SMILES for (3aS,9aS)-1,3a,4,5,8,9-hexahydrocyclopenta[d][2]benzofuran-3,7-dione is O=C1CC[C@]23COC(=O)[C@H]2CCC=C13.
What is the InChIKey of (3aS,9aS)-1,3a,4,5,8,9-hexahydrocyclopenta[d][2]benzofuran-3,7-dione?
The InChIKey is ZZNGUUVCAPPIAH-LDYMZIIASA-N. The full InChI is InChI=1S/C11H12O3/c12-9-4-5-11-6-14-10(13)8(11)3-1-2-7(9)11/h2,8H,1,3-6H2/t8-,11-/m1/s1.
What are the key properties of (3aS,9aS)-1,3a,4,5,8,9-hexahydrocyclopenta[d][2]benzofuran-3,7-dione?
(3aS,9aS)-1,3a,4,5,8,9-hexahydrocyclopenta[d][2]benzofuran-3,7-dione has a molecular weight of 192.21 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-1,3a,4,5,8,9-hexahydrocyclopenta[d][2]benzofuran-3,7-dione is sourced from PubChem (CID 11194850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).