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

C22H29ClO4 — CID 142828272

IUPAC(3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione;nonane
SMILESCCCCCCCCC.O=C1O[C@H]2C(=O)OC[C@H]2/C1=C/c1cccc(Cl)c1
InChIInChI=1S/C13H9ClO4.C9H20/c14-8-3-1-2-7(4-8)5-9-10-6-17-13(16)11(10)18-12(9)15;1-3-5-7-9-8-6-4-2/h1-5,10-11H,6H2;3-9H2,1-2H3/b9-5-;/t10-,11+;/m0./s1
InChIKeyYEEQTVILGZGFPF-VUAMZKITSA-N
MW392.92 g/mol
LogP5.58
Rot. Bonds7

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

(3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione;nonane (PubChem CID 142828272) has the molecular formula C22H29ClO4 and a molecular weight of 392.92 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;nonane.

Molecular Properties

Compound Name(3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione;nonane
PubChem CID142828272
Molecular FormulaC22H29ClO4
Molecular Weight392.92 g/mol
Exact Mass392.18
IUPAC Name(3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione;nonane
SMILESCCCCCCCCC.O=C1O[C@H]2C(=O)OC[C@H]2/C1=C/c1cccc(Cl)c1
InChIInChI=1S/C13H9ClO4.C9H20/c14-8-3-1-2-7(4-8)5-9-10-6-17-13(16)11(10)18-12(9)15;1-3-5-7-9-8-6-4-2/h1-5,10-11H,6H2;3-9H2,1-2H3/b9-5-;/t10-,11+;/m0./s1
InChIKeyYEEQTVILGZGFPF-VUAMZKITSA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.92
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Avenaciolide, 6-[2-(2-chlorophenyl)ethyl]
CID 91752677
Avenaciolide, 6-[2-(3-chlorophenyl)ethyl]
CID 91752681
Avenaciolide, 6-[2-(3-chlorophenyl)ethyl]-4-demethylene
CID 91752682
Avenaciolide, 6-[2-(4-chlorophenyl)ethyl]
CID 91752685
(2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid;nonane
CID 142828276
(3Z,3aR,4R,6aR)-3-[(4-chlorophenyl)methylidene]-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 9976856
(3Z,3aR,4R,6aR)-3-[(3-chlorophenyl)methylidene]-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 10090974
(3Z,3aR,4R,6aR)-3-benzylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 11724949
ethyl (4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolane-2-carboxylate
CID 102503530
(3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 142828273
(2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid
CID 142828277

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;nonane?
The IUPAC name of (3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione;nonane (CID 142828272) is (3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione;nonane.
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;nonane?
The canonical SMILES for (3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione;nonane is CCCCCCCCC.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;nonane?
The InChIKey is YEEQTVILGZGFPF-VUAMZKITSA-N. The full InChI is InChI=1S/C13H9ClO4.C9H20/c14-8-3-1-2-7(4-8)5-9-10-6-17-13(16)11(10)18-12(9)15;1-3-5-7-9-8-6-4-2/h1-5,10-11H,6H2;3-9H2,1-2H3/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;nonane?
(3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione;nonane has a molecular weight of 392.92 g/mol, XLogP of 5.58, 7 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;nonane is sourced from PubChem (CID 142828272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).