(3aS,4S,6aS)-4-[2-(2-chlorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione

C15H13ClO4 — CID 91752677

IUPAC(3aS,4S,6aS)-4-[2-(2-chlorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESC=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3ccccc3Cl)[C@H]12
InChIInChI=1S/C15H13ClO4/c1-8-12-11(19-15(18)13(12)20-14(8)17)7-6-9-4-2-3-5-10(9)16/h2-5,11-13H,1,6-7H2/t11-,12-,13-/m0/s1
InChIKeyYQJDSRFDYQPDOX-AVGNSLFASA-N
MW292.72 g/mol
LogP2.30
Rot. Bonds3

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

(3aS,4S,6aS)-4-[2-(2-chlorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (PubChem CID 91752677) has the molecular formula C15H13ClO4 and a molecular weight of 292.72 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-[2-(2-chlorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-[2-(2-chlorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
PubChem CID91752677
Molecular FormulaC15H13ClO4
Molecular Weight292.72 g/mol
Exact Mass292.05
IUPAC Name(3aS,4S,6aS)-4-[2-(2-chlorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESC=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3ccccc3Cl)[C@H]12
InChIInChI=1S/C15H13ClO4/c1-8-12-11(19-15(18)13(12)20-14(8)17)7-6-9-4-2-3-5-10(9)16/h2-5,11-13H,1,6-7H2/t11-,12-,13-/m0/s1
InChIKeyYQJDSRFDYQPDOX-AVGNSLFASA-N
XLogP2.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4S,6aS)-4-[2-(2-chlorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione with MolForge

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Related Compounds

Avenaciolide, 6-[2-(4-fluorophenyl)ethyl]
CID 91752687
Avenaciolide, 6-[2-(4-trifluoromethylphenyl)ethyl]
CID 91752691
Avenaciolide, 1-dihydro-6-[2-(2-chlorophenyl)ethyl]-4-demethylene
CID 91752668
Avenaciolide, 6-[2-(2-chlorophenyl)ethyl]-4-demethylene
CID 91752678
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
Avenaciolide, 6-[2-(4-chlorophenyl)ethyl]-4-demethylene
CID 91752686
Avenaciolide, 6-[2-(4-methylphenyl)ethyl]
CID 91752689
Avenaciolide, 6-(2-phenylethyl)
CID 91752693
Avenaciolide, 6-(2-phenylethyl)-4-demethylene
CID 91752694
(3Z,3aR,6aR)-3-[(3-chlorophenyl)methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione;nonane
CID 142828272

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-[2-(2-chlorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The IUPAC name of (3aS,4S,6aS)-4-[2-(2-chlorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (CID 91752677) is (3aS,4S,6aS)-4-[2-(2-chlorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.
What is the SMILES notation for (3aS,4S,6aS)-4-[2-(2-chlorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The canonical SMILES for (3aS,4S,6aS)-4-[2-(2-chlorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is C=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3ccccc3Cl)[C@H]12.
What is the InChIKey of (3aS,4S,6aS)-4-[2-(2-chlorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The InChIKey is YQJDSRFDYQPDOX-AVGNSLFASA-N. The full InChI is InChI=1S/C15H13ClO4/c1-8-12-11(19-15(18)13(12)20-14(8)17)7-6-9-4-2-3-5-10(9)16/h2-5,11-13H,1,6-7H2/t11-,12-,13-/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-[2-(2-chlorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
(3aS,4S,6aS)-4-[2-(2-chlorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione has a molecular weight of 292.72 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-[2-(2-chlorophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is sourced from PubChem (CID 91752677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).