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

C15H14O4 — CID 91752693

IUPAC(3aS,4S,6aS)-3-methylidene-4-(2-phenylethyl)-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESC=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3ccccc3)[C@H]12
InChIInChI=1S/C15H14O4/c1-9-12-11(8-7-10-5-3-2-4-6-10)18-15(17)13(12)19-14(9)16/h2-6,11-13H,1,7-8H2/t11-,12-,13-/m0/s1
InChIKeyWBDYUBHQOBHZGQ-AVGNSLFASA-N
MW258.27 g/mol
LogP1.64
Rot. Bonds3

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

(3aS,4S,6aS)-3-methylidene-4-(2-phenylethyl)-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (PubChem CID 91752693) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is (3aS,4S,6aS)-3-methylidene-4-(2-phenylethyl)-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.

Molecular Properties

Compound Name(3aS,4S,6aS)-3-methylidene-4-(2-phenylethyl)-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
PubChem CID91752693
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name(3aS,4S,6aS)-3-methylidene-4-(2-phenylethyl)-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESC=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3ccccc3)[C@H]12
InChIInChI=1S/C15H14O4/c1-9-12-11(8-7-10-5-3-2-4-6-10)18-15(17)13(12)19-14(9)16/h2-6,11-13H,1,7-8H2/t11-,12-,13-/m0/s1
InChIKeyWBDYUBHQOBHZGQ-AVGNSLFASA-N
XLogP1.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.64
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)-3-methylidene-4-(2-phenylethyl)-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione with MolForge

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Related Compounds

(3aR,6aS)-6a-phenyl-3,3a,4,6-tetrahydrofuro[3,4-b]furan-2-one
CID 134855170
(3aR,4S,6aR)-4-(Bezoyloxy)methylhexahydrofuro[3,4-b]furan-2-one
CID 15667489
Avenaciolide, 6-[2-(4-fluorophenyl)ethyl]
CID 91752687
Avenaciolide, 6-[2-(4-fluorophenyl)ethyl]-4-demethylene
CID 91752688
Avenaciolide, 6-[2-(4-trifluoromethylphenyl)ethyl]
CID 91752691
Avenaciolide, 6-[2-(4-trifluoromethylphenyl)ethyl]-4-demethylene
CID 91752692
ethyl (2S,4R)-5-oxo-4-(2-phenylethyl)oxolane-2-carboxylate
CID 15942035
ethyl (2R,3R)-5-oxo-3-phenyloxolane-2-carboxylate
CID 102313100
ethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate
CID 102313101
ethyl (2R,4R)-5-oxo-4-(2-phenylethyl)oxolane-2-carboxylate
CID 102480837
2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate
CID 102487239
(3aS,6aR)-6a-phenyl-3,3a,4,6-tetrahydrofuro[3,4-b]furan-2-one
CID 138973285

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-3-methylidene-4-(2-phenylethyl)-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The IUPAC name of (3aS,4S,6aS)-3-methylidene-4-(2-phenylethyl)-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (CID 91752693) is (3aS,4S,6aS)-3-methylidene-4-(2-phenylethyl)-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.
What is the SMILES notation for (3aS,4S,6aS)-3-methylidene-4-(2-phenylethyl)-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The canonical SMILES for (3aS,4S,6aS)-3-methylidene-4-(2-phenylethyl)-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is C=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3ccccc3)[C@H]12.
What is the InChIKey of (3aS,4S,6aS)-3-methylidene-4-(2-phenylethyl)-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The InChIKey is WBDYUBHQOBHZGQ-AVGNSLFASA-N. The full InChI is InChI=1S/C15H14O4/c1-9-12-11(8-7-10-5-3-2-4-6-10)18-15(17)13(12)19-14(9)16/h2-6,11-13H,1,7-8H2/t11-,12-,13-/m0/s1.
What are the key properties of (3aS,4S,6aS)-3-methylidene-4-(2-phenylethyl)-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
(3aS,4S,6aS)-3-methylidene-4-(2-phenylethyl)-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione has a molecular weight of 258.27 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-3-methylidene-4-(2-phenylethyl)-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is sourced from PubChem (CID 91752693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).