[(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate

C16H20O7 — CID 14757880

IUPAC[(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H](/C=C/[C@@H]1O[C@@H]1[C@H]1CC=CC(=O)O1)OC(C)=O
InChIInChI=1S/C16H20O7/c1-9(20-10(2)17)12(21-11(3)18)7-8-14-16(23-14)13-5-4-6-15(19)22-13/h4,6-9,12-14,16H,5H2,1-3H3/b8-7+/t9-,12+,13+,14-,16+/m0/s1
InChIKeyRJCFRLFHBXKBFX-UXMHPJDPSA-N
MW324.33 g/mol
LogP1.07
Rot. Bonds6

About [(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate

[(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate (PubChem CID 14757880) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is [(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate
PubChem CID14757880
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name[(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H](/C=C/[C@@H]1O[C@@H]1[C@H]1CC=CC(=O)O1)OC(C)=O
InChIInChI=1S/C16H20O7/c1-9(20-10(2)17)12(21-11(3)18)7-8-14-16(23-14)13-5-4-6-15(19)22-13/h4,6-9,12-14,16H,5H2,1-3H3/b8-7+/t9-,12+,13+,14-,16+/m0/s1
InChIKeyRJCFRLFHBXKBFX-UXMHPJDPSA-N
XLogP1.07
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate?
The IUPAC name of [(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate (CID 14757880) is [(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate.
What is the SMILES notation for [(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate?
The canonical SMILES for [(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate is CC(=O)O[C@@H](C)[C@@H](/C=C/[C@@H]1O[C@@H]1[C@H]1CC=CC(=O)O1)OC(C)=O.
What is the InChIKey of [(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate?
The InChIKey is RJCFRLFHBXKBFX-UXMHPJDPSA-N. The full InChI is InChI=1S/C16H20O7/c1-9(20-10(2)17)12(21-11(3)18)7-8-14-16(23-14)13-5-4-6-15(19)22-13/h4,6-9,12-14,16H,5H2,1-3H3/b8-7+/t9-,12+,13+,14-,16+/m0/s1.
What are the key properties of [(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate?
[(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate has a molecular weight of 324.33 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate is sourced from PubChem (CID 14757880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).