[(2R,3S,3aS,6aR)-2-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate

C22H20O5 — CID 118715704

IUPAC[(2R,3S,3aS,6aR)-2-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)O[C@@H]1[C@H]2OC(=O)C[C@H]2O[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H20O5/c23-19(12-11-15-7-3-1-4-8-15)26-21-17(13-16-9-5-2-6-10-16)25-18-14-20(24)27-22(18)21/h1-12,17-18,21-22H,13-14H2/b12-11+/t17-,18-,21+,22+/m1/s1
InChIKeyRJLFLJWDHGHFJM-ZAUODEDMSA-N
MW364.40 g/mol
LogP2.94
Rot. Bonds5

About [(2R,3S,3aS,6aR)-2-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate

[(2R,3S,3aS,6aR)-2-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 118715704) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is [(2R,3S,3aS,6aR)-2-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,3aS,6aR)-2-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID118715704
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name[(2R,3S,3aS,6aR)-2-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)O[C@@H]1[C@H]2OC(=O)C[C@H]2O[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H20O5/c23-19(12-11-15-7-3-1-4-8-15)26-21-17(13-16-9-5-2-6-10-16)25-18-14-20(24)27-22(18)21/h1-12,17-18,21-22H,13-14H2/b12-11+/t17-,18-,21+,22+/m1/s1
InChIKeyRJLFLJWDHGHFJM-ZAUODEDMSA-N
XLogP2.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(2R,3S,3aS,6aR)-2-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R,3S,3aS,6aR)-2-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate (CID 118715704) is [(2R,3S,3aS,6aR)-2-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3S,3aS,6aR)-2-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3S,3aS,6aR)-2-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)O[C@@H]1[C@H]2OC(=O)C[C@H]2O[C@@H]1Cc1ccccc1.
What is the InChIKey of [(2R,3S,3aS,6aR)-2-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is RJLFLJWDHGHFJM-ZAUODEDMSA-N. The full InChI is InChI=1S/C22H20O5/c23-19(12-11-15-7-3-1-4-8-15)26-21-17(13-16-9-5-2-6-10-16)25-18-14-20(24)27-22(18)21/h1-12,17-18,21-22H,13-14H2/b12-11+/t17-,18-,21+,22+/m1/s1.
What are the key properties of [(2R,3S,3aS,6aR)-2-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate?
[(2R,3S,3aS,6aR)-2-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 364.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aS,6aR)-2-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 118715704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).