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

C21H25ClO4 — CID 10090974

IUPAC(3Z,3aR,4R,6aR)-3-[(3-chlorophenyl)methylidene]-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESCCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)/C(=C\c3cccc(Cl)c3)[C@H]12
InChIInChI=1S/C21H25ClO4/c1-2-3-4-5-6-7-11-17-18-16(13-14-9-8-10-15(22)12-14)20(23)26-19(18)21(24)25-17/h8-10,12-13,17-19H,2-7,11H2,1H3/b16-13-/t17-,18-,19-/m1/s1
InChIKeyVKQMIQBXSCUHBA-GDXCSNOMSA-N
MW376.88 g/mol
LogP4.94
Rot. Bonds8

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

(3Z,3aR,4R,6aR)-3-[(3-chlorophenyl)methylidene]-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (PubChem CID 10090974) has the molecular formula C21H25ClO4 and a molecular weight of 376.88 g/mol. Its IUPAC name is (3Z,3aR,4R,6aR)-3-[(3-chlorophenyl)methylidene]-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.

Molecular Properties

Compound Name(3Z,3aR,4R,6aR)-3-[(3-chlorophenyl)methylidene]-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
PubChem CID10090974
Molecular FormulaC21H25ClO4
Molecular Weight376.88 g/mol
Exact Mass376.14
IUPAC Name(3Z,3aR,4R,6aR)-3-[(3-chlorophenyl)methylidene]-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESCCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)/C(=C\c3cccc(Cl)c3)[C@H]12
InChIInChI=1S/C21H25ClO4/c1-2-3-4-5-6-7-11-17-18-16(13-14-9-8-10-15(22)12-14)20(23)26-19(18)21(24)25-17/h8-10,12-13,17-19H,2-7,11H2,1H3/b16-13-/t17-,18-,19-/m1/s1
InChIKeyVKQMIQBXSCUHBA-GDXCSNOMSA-N
XLogP4.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.94
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,4R,6aR)-3-[(3-chlorophenyl)methylidene]-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,3aR,4R,6aR)-3-[(3-chlorophenyl)methylidene]-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The IUPAC name of (3Z,3aR,4R,6aR)-3-[(3-chlorophenyl)methylidene]-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (CID 10090974) is (3Z,3aR,4R,6aR)-3-[(3-chlorophenyl)methylidene]-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.
What is the SMILES notation for (3Z,3aR,4R,6aR)-3-[(3-chlorophenyl)methylidene]-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The canonical SMILES for (3Z,3aR,4R,6aR)-3-[(3-chlorophenyl)methylidene]-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is CCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)/C(=C\c3cccc(Cl)c3)[C@H]12.
What is the InChIKey of (3Z,3aR,4R,6aR)-3-[(3-chlorophenyl)methylidene]-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The InChIKey is VKQMIQBXSCUHBA-GDXCSNOMSA-N. The full InChI is InChI=1S/C21H25ClO4/c1-2-3-4-5-6-7-11-17-18-16(13-14-9-8-10-15(22)12-14)20(23)26-19(18)21(24)25-17/h8-10,12-13,17-19H,2-7,11H2,1H3/b16-13-/t17-,18-,19-/m1/s1.
What are the key properties of (3Z,3aR,4R,6aR)-3-[(3-chlorophenyl)methylidene]-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
(3Z,3aR,4R,6aR)-3-[(3-chlorophenyl)methylidene]-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione has a molecular weight of 376.88 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aR,4R,6aR)-3-[(3-chlorophenyl)methylidene]-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is sourced from PubChem (CID 10090974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).