[(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate

C22H20O6 — CID 102191998

IUPAC[(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate
SMILESO=C1C=C[C@H]([C@H](O)[C@@H](O)[C@@H](OC(=O)/C=C/c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C22H20O6/c23-18-14-12-17(27-18)20(25)21(26)22(16-9-5-2-6-10-16)28-19(24)13-11-15-7-3-1-4-8-15/h1-14,17,20-22,25-26H/b13-11+/t17-,20+,21-,22+/m1/s1
InChIKeyWLLDFHYKLHQFIW-LRIPSDHDSA-N
MW380.40 g/mol
LogP2.19
Rot. Bonds7

About [(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate

[(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate (PubChem CID 102191998) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate
PubChem CID102191998
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name[(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate
SMILESO=C1C=C[C@H]([C@H](O)[C@@H](O)[C@@H](OC(=O)/C=C/c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C22H20O6/c23-18-14-12-17(27-18)20(25)21(26)22(16-9-5-2-6-10-16)28-19(24)13-11-15-7-3-1-4-8-15/h1-14,17,20-22,25-26H/b13-11+/t17-,20+,21-,22+/m1/s1
InChIKeyWLLDFHYKLHQFIW-LRIPSDHDSA-N
XLogP2.19
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one
CID 102159683
[(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate
CID 5318092
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-phenylprop-2-enoate
CID 776025
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
[(1R,2R)-2-hydroxy-2-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate
CID 10379554
[(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate
CID 162985466
[(3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl)-phenylmethyl] 3-phenylprop-2-enoate
CID 162985465
[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate (CID 102191998) is [(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate is O=C1C=C[C@H]([C@H](O)[C@@H](O)[C@@H](OC(=O)/C=C/c2ccccc2)c2ccccc2)O1.
What is the InChIKey of [(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate?
The InChIKey is WLLDFHYKLHQFIW-LRIPSDHDSA-N. The full InChI is InChI=1S/C22H20O6/c23-18-14-12-17(27-18)20(25)21(26)22(16-9-5-2-6-10-16)28-19(24)13-11-15-7-3-1-4-8-15/h1-14,17,20-22,25-26H/b13-11+/t17-,20+,21-,22+/m1/s1.
What are the key properties of [(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate?
[(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate has a molecular weight of 380.40 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 102191998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).