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

C22H20O6 — CID 44566459

IUPAC[(2S,3R,3aR,6aS)-2-[(S)-hydroxy(phenyl)methyl]-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]([C@@H](O)c2ccccc2)O[C@H]2CC(=O)O[C@@H]12
InChIInChI=1S/C22H20O6/c23-17(12-11-14-7-3-1-4-8-14)27-22-20-16(13-18(24)28-20)26-21(22)19(25)15-9-5-2-6-10-15/h1-12,16,19-22,25H,13H2/b12-11+/t16-,19-,20+,21-,22-/m0/s1
InChIKeyFHGDRFDHIZAQKE-PJSFGJTJSA-N
MW380.40 g/mol
LogP2.43
Rot. Bonds5

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

[(2S,3R,3aR,6aS)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 44566459) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(2S,3R,3aR,6aS)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S,3R,3aR,6aS)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID44566459
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name[(2S,3R,3aR,6aS)-2-[(S)-hydroxy(phenyl)methyl]-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]([C@@H](O)c2ccccc2)O[C@H]2CC(=O)O[C@@H]12
InChIInChI=1S/C22H20O6/c23-17(12-11-14-7-3-1-4-8-14)27-22-20-16(13-18(24)28-20)26-21(22)19(25)15-9-5-2-6-10-15/h1-12,16,19-22,25H,13H2/b12-11+/t16-,19-,20+,21-,22-/m0/s1
InChIKeyFHGDRFDHIZAQKE-PJSFGJTJSA-N
XLogP2.43
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(2S,3R,3aR,6aS)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2S,3R,3aR,6aS)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate (CID 44566459) is [(2S,3R,3aR,6aS)-2-[(S)-hydroxy(phenyl)methyl]-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 [(2S,3R,3aR,6aS)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2S,3R,3aR,6aS)-2-[(S)-hydroxy(phenyl)methyl]-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]([C@@H](O)c2ccccc2)O[C@H]2CC(=O)O[C@@H]12.
What is the InChIKey of [(2S,3R,3aR,6aS)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is FHGDRFDHIZAQKE-PJSFGJTJSA-N. The full InChI is InChI=1S/C22H20O6/c23-17(12-11-14-7-3-1-4-8-14)27-22-20-16(13-18(24)28-20)26-21(22)19(25)15-9-5-2-6-10-15/h1-12,16,19-22,25H,13H2/b12-11+/t16-,19-,20+,21-,22-/m0/s1.
What are the key properties of [(2S,3R,3aR,6aS)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate?
[(2S,3R,3aR,6aS)-2-[(S)-hydroxy(phenyl)methyl]-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 380.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,3aR,6aS)-2-[(S)-hydroxy(phenyl)methyl]-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 44566459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).