[(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate

C22H20O6 — CID 6440329

IUPAC[(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate
SMILESO=C1C=C[C@H](O)[C@H]([C@H](O)[C@H](OC(=O)/C=C/c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C22H20O6/c23-17-12-14-19(25)28-22(17)20(26)21(16-9-5-2-6-10-16)27-18(24)13-11-15-7-3-1-4-8-15/h1-14,17,20-23,26H/b13-11+/t17-,20+,21+,22+/m0/s1
InChIKeyHCJURVKKVSCZRL-VTWBULIDSA-N
MW380.40 g/mol
LogP2.19
Rot. Bonds6

About [(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate

[(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate (PubChem CID 6440329) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate
PubChem CID6440329
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name[(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate
SMILESO=C1C=C[C@H](O)[C@H]([C@H](O)[C@H](OC(=O)/C=C/c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C22H20O6/c23-17-12-14-19(25)28-22(17)20(26)21(16-9-5-2-6-10-16)27-18(24)13-11-15-7-3-1-4-8-15/h1-14,17,20-23,26H/b13-11+/t17-,20+,21+,22+/m0/s1
InChIKeyHCJURVKKVSCZRL-VTWBULIDSA-N
XLogP2.19
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate (CID 6440329) is [(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate is O=C1C=C[C@H](O)[C@H]([C@H](O)[C@H](OC(=O)/C=C/c2ccccc2)c2ccccc2)O1.
What is the InChIKey of [(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is HCJURVKKVSCZRL-VTWBULIDSA-N. The full InChI is InChI=1S/C22H20O6/c23-17-12-14-19(25)28-22(17)20(26)21(16-9-5-2-6-10-16)27-18(24)13-11-15-7-3-1-4-8-15/h1-14,17,20-23,26H/b13-11+/t17-,20+,21+,22+/m0/s1.
What are the key properties of [(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate?
[(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 380.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6440329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).