(3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione

C13H9ClO4 — CID 142828273

IUPAC(3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESO=C1O[C@H]2C(=O)OC[C@H]2/C1=C/c1cccc(Cl)c1
InChIInChI=1S/C13H9ClO4/c14-8-3-1-2-7(4-8)5-9-10-6-17-13(16)11(10)18-12(9)15/h1-5,10-11H,6H2/b9-5-/t10-,11+/m0/s1
InChIKeyNDIWEUYNXUPPKB-DESOLJLISA-N
MW264.66 g/mol
LogP1.82
Rot. Bonds1

About (3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione

(3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (PubChem CID 142828273) has the molecular formula C13H9ClO4 and a molecular weight of 264.66 g/mol. Its IUPAC name is (3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.

Molecular Properties

Compound Name(3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
PubChem CID142828273
Molecular FormulaC13H9ClO4
Molecular Weight264.66 g/mol
Exact Mass264.02
IUPAC Name(3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESO=C1O[C@H]2C(=O)OC[C@H]2/C1=C/c1cccc(Cl)c1
InChIInChI=1S/C13H9ClO4/c14-8-3-1-2-7(4-8)5-9-10-6-17-13(16)11(10)18-12(9)15/h1-5,10-11H,6H2/b9-5-/t10-,11+/m0/s1
InChIKeyNDIWEUYNXUPPKB-DESOLJLISA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.66
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The IUPAC name of (3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (CID 142828273) is (3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.
What is the SMILES notation for (3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The canonical SMILES for (3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is O=C1O[C@H]2C(=O)OC[C@H]2/C1=C/c1cccc(Cl)c1.
What is the InChIKey of (3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The InChIKey is NDIWEUYNXUPPKB-DESOLJLISA-N. The full InChI is InChI=1S/C13H9ClO4/c14-8-3-1-2-7(4-8)5-9-10-6-17-13(16)11(10)18-12(9)15/h1-5,10-11H,6H2/b9-5-/t10-,11+/m0/s1.
What are the key properties of (3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
(3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione has a molecular weight of 264.66 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is sourced from PubChem (CID 142828273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).