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

C20H20O8 — CID 127051780

IUPAC[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](COC(=O)/C=C/c1ccccc1)OC(C)=O
InChIInChI=1S/C20H20O8/c1-13(21)26-16-9-11-19(24)28-20(16)17(27-14(2)22)12-25-18(23)10-8-15-6-4-3-5-7-15/h3-11,16-17,20H,12H2,1-2H3/b10-8+/t16-,17-,20+/m1/s1
InChIKeyQGKHSGKDKKNFHY-OGOVUYQCSA-N
MW388.37 g/mol
LogP1.59
Rot. Bonds7

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

[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-phenylprop-2-enoate (PubChem CID 127051780) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-phenylprop-2-enoate
PubChem CID127051780
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](COC(=O)/C=C/c1ccccc1)OC(C)=O
InChIInChI=1S/C20H20O8/c1-13(21)26-16-9-11-19(24)28-20(16)17(27-14(2)22)12-25-18(23)10-8-15-6-4-3-5-7-15/h3-11,16-17,20H,12H2,1-2H3/b10-8+/t16-,17-,20+/m1/s1
InChIKeyQGKHSGKDKKNFHY-OGOVUYQCSA-N
XLogP1.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-phenylprop-2-enoate (CID 127051780) is [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-phenylprop-2-enoate is CC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](COC(=O)/C=C/c1ccccc1)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is QGKHSGKDKKNFHY-OGOVUYQCSA-N. The full InChI is InChI=1S/C20H20O8/c1-13(21)26-16-9-11-19(24)28-20(16)17(27-14(2)22)12-25-18(23)10-8-15-6-4-3-5-7-15/h3-11,16-17,20H,12H2,1-2H3/b10-8+/t16-,17-,20+/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-phenylprop-2-enoate?
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 388.37 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 127051780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).