3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone

C11H10O5 — CID 18716512

IUPAC3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone
SMILESO=C1CC(=O)C2CC3C(=O)OC(=O)C3CC12
InChIInChI=1S/C11H10O5/c12-8-3-9(13)5-2-7-6(1-4(5)8)10(14)16-11(7)15/h4-7H,1-3H2
InChIKeyCSBRIWHWEPJDPE-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.13
Rot. Bonds

About 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone

3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone (PubChem CID 18716512) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone.

Molecular Properties

Compound Name3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone
PubChem CID18716512
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone
SMILESO=C1CC(=O)C2CC3C(=O)OC(=O)C3CC12
InChIInChI=1S/C11H10O5/c12-8-3-9(13)5-2-7-6(1-4(5)8)10(14)16-11(7)15/h4-7H,1-3H2
InChIKeyCSBRIWHWEPJDPE-UHFFFAOYSA-N
XLogP-0.13
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone?
The IUPAC name of 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone (CID 18716512) is 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone.
What is the SMILES notation for 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone?
The canonical SMILES for 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone is O=C1CC(=O)C2CC3C(=O)OC(=O)C3CC12.
What is the InChIKey of 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone?
The InChIKey is CSBRIWHWEPJDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c12-8-3-9(13)5-2-7-6(1-4(5)8)10(14)16-11(7)15/h4-7H,1-3H2.
What are the key properties of 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone?
3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone has a molecular weight of 222.20 g/mol, XLogP of -0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone is sourced from PubChem (CID 18716512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).