(3aS,3bR,6aS,7aR)-2,3a,3b,5-tetrachloro-7,7a-dihydro-6aH-cyclopenta[a]pentalene-3,4-dione

C11H6Cl4O2 — CID 12544016

IUPAC(3aS,3bR,6aS,7aR)-2,3a,3b,5-tetrachloro-7,7a-dihydro-6aH-cyclopenta[a]pentalene-3,4-dione
SMILESO=C1C(Cl)=C[C@H]2C[C@H]3C=C(Cl)C(=O)[C@@]3(Cl)[C@@]12Cl
InChIInChI=1S/C11H6Cl4O2/c12-6-2-4-1-5-3-7(13)9(17)11(5,15)10(4,14)8(6)16/h2-5H,1H2/t4-,5+,10+,11-
InChIKeyPSTLYZIIEFQDIY-LWHRINTOSA-N
MW311.98 g/mol
LogP2.99
Rot. Bonds

About (3aS,3bR,6aS,7aR)-2,3a,3b,5-tetrachloro-7,7a-dihydro-6aH-cyclopenta[a]pentalene-3,4-dione

(3aS,3bR,6aS,7aR)-2,3a,3b,5-tetrachloro-7,7a-dihydro-6aH-cyclopenta[a]pentalene-3,4-dione (PubChem CID 12544016) has the molecular formula C11H6Cl4O2 and a molecular weight of 311.98 g/mol. Its IUPAC name is (3aS,3bR,6aS,7aR)-2,3a,3b,5-tetrachloro-7,7a-dihydro-6aH-cyclopenta[a]pentalene-3,4-dione.

Molecular Properties

Compound Name(3aS,3bR,6aS,7aR)-2,3a,3b,5-tetrachloro-7,7a-dihydro-6aH-cyclopenta[a]pentalene-3,4-dione
PubChem CID12544016
Molecular FormulaC11H6Cl4O2
Molecular Weight311.98 g/mol
Exact Mass309.91
IUPAC Name(3aS,3bR,6aS,7aR)-2,3a,3b,5-tetrachloro-7,7a-dihydro-6aH-cyclopenta[a]pentalene-3,4-dione
SMILESO=C1C(Cl)=C[C@H]2C[C@H]3C=C(Cl)C(=O)[C@@]3(Cl)[C@@]12Cl
InChIInChI=1S/C11H6Cl4O2/c12-6-2-4-1-5-3-7(13)9(17)11(5,15)10(4,14)8(6)16/h2-5H,1H2/t4-,5+,10+,11-
InChIKeyPSTLYZIIEFQDIY-LWHRINTOSA-N
XLogP2.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.98
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,6aS,7aR)-2,3a,3b,5-tetrachloro-7,7a-dihydro-6aH-cyclopenta[a]pentalene-3,4-dione?
The IUPAC name of (3aS,3bR,6aS,7aR)-2,3a,3b,5-tetrachloro-7,7a-dihydro-6aH-cyclopenta[a]pentalene-3,4-dione (CID 12544016) is (3aS,3bR,6aS,7aR)-2,3a,3b,5-tetrachloro-7,7a-dihydro-6aH-cyclopenta[a]pentalene-3,4-dione.
What is the SMILES notation for (3aS,3bR,6aS,7aR)-2,3a,3b,5-tetrachloro-7,7a-dihydro-6aH-cyclopenta[a]pentalene-3,4-dione?
The canonical SMILES for (3aS,3bR,6aS,7aR)-2,3a,3b,5-tetrachloro-7,7a-dihydro-6aH-cyclopenta[a]pentalene-3,4-dione is O=C1C(Cl)=C[C@H]2C[C@H]3C=C(Cl)C(=O)[C@@]3(Cl)[C@@]12Cl.
What is the InChIKey of (3aS,3bR,6aS,7aR)-2,3a,3b,5-tetrachloro-7,7a-dihydro-6aH-cyclopenta[a]pentalene-3,4-dione?
The InChIKey is PSTLYZIIEFQDIY-LWHRINTOSA-N. The full InChI is InChI=1S/C11H6Cl4O2/c12-6-2-4-1-5-3-7(13)9(17)11(5,15)10(4,14)8(6)16/h2-5H,1H2/t4-,5+,10+,11-.
What are the key properties of (3aS,3bR,6aS,7aR)-2,3a,3b,5-tetrachloro-7,7a-dihydro-6aH-cyclopenta[a]pentalene-3,4-dione?
(3aS,3bR,6aS,7aR)-2,3a,3b,5-tetrachloro-7,7a-dihydro-6aH-cyclopenta[a]pentalene-3,4-dione has a molecular weight of 311.98 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,6aS,7aR)-2,3a,3b,5-tetrachloro-7,7a-dihydro-6aH-cyclopenta[a]pentalene-3,4-dione is sourced from PubChem (CID 12544016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).