[(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate

C22H18O5 — CID 5318092

IUPAC[(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate
SMILESO=C1C=C[C@H](OC(=O)/C=C/c2ccccc2)C([C@H]2O[C@@H]2c2ccccc2)O1
InChIInChI=1S/C22H18O5/c23-18(13-11-15-7-3-1-4-8-15)25-17-12-14-19(24)26-21(17)22-20(27-22)16-9-5-2-6-10-16/h1-14,17,20-22H/b13-11+/t17-,20+,21?,22-/m0/s1
InChIKeySXDWURVOACIILU-RBYLRQTCSA-N
MW362.38 g/mol
LogP3.23
Rot. Bonds5

About [(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate

[(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 5318092) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is [(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID5318092
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name[(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate
SMILESO=C1C=C[C@H](OC(=O)/C=C/c2ccccc2)C([C@H]2O[C@@H]2c2ccccc2)O1
InChIInChI=1S/C22H18O5/c23-18(13-11-15-7-3-1-4-8-15)25-17-12-14-19(24)26-21(17)22-20(27-22)16-9-5-2-6-10-16/h1-14,17,20-22H/b13-11+/t17-,20+,21?,22-/m0/s1
InChIKeySXDWURVOACIILU-RBYLRQTCSA-N
XLogP3.23
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate
CID 102191998
(2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one
CID 51415619
2-phenylethenyl 3-phenylprop-2-enoate
CID 56982570
(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate
CID 162871420
(2S)-4-hydroxy-2-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-2H-furan-5-one
CID 92856141
oxolan-3-yl 3-phenylprop-2-enoate
CID 162506502
lanthanum;(E)-3-phenylprop-2-eneperoxoic acid
CID 122589716
amino 3-phenylprop-2-enoate
CID 67189797
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
(4R,5S)-4,5-diphenyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 10690444
(4-tert-butylcyclohexyl) 3-phenylprop-2-enoate
CID 154628422

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate (CID 5318092) is [(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate is O=C1C=C[C@H](OC(=O)/C=C/c2ccccc2)C([C@H]2O[C@@H]2c2ccccc2)O1.
What is the InChIKey of [(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is SXDWURVOACIILU-RBYLRQTCSA-N. The full InChI is InChI=1S/C22H18O5/c23-18(13-11-15-7-3-1-4-8-15)25-17-12-14-19(24)26-21(17)22-20(27-22)16-9-5-2-6-10-16/h1-14,17,20-22H/b13-11+/t17-,20+,21?,22-/m0/s1.
What are the key properties of [(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate?
[(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 362.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 5318092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).