[(1R,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate

C17H18O6 — CID 163010978

IUPAC[(1R,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate
SMILESCC(=O)O[C@@H]([C@H](OC(C)=O)c1ccccc1)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C17H18O6/c1-11(18)21-16(13-7-4-3-5-8-13)17(22-12(2)19)14-9-6-10-15(20)23-14/h3-8,10,14,16-17H,9H2,1-2H3/t14-,16-,17-/m1/s1
InChIKeyJJGQHRYXJBODPH-DJIMGWMZSA-N
MW318.33 g/mol
LogP2.09
Rot. Bonds5

About [(1R,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate

[(1R,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate (PubChem CID 163010978) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is [(1R,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate
PubChem CID163010978
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name[(1R,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate
SMILESCC(=O)O[C@@H]([C@H](OC(C)=O)c1ccccc1)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C17H18O6/c1-11(18)21-16(13-7-4-3-5-8-13)17(22-12(2)19)14-9-6-10-15(20)23-14/h3-8,10,14,16-17H,9H2,1-2H3/t14-,16-,17-/m1/s1
InChIKeyJJGQHRYXJBODPH-DJIMGWMZSA-N
XLogP2.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate?
The IUPAC name of [(1R,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate (CID 163010978) is [(1R,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate.
What is the SMILES notation for [(1R,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate?
The canonical SMILES for [(1R,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate is CC(=O)O[C@@H]([C@H](OC(C)=O)c1ccccc1)[C@H]1CC=CC(=O)O1.
What is the InChIKey of [(1R,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate?
The InChIKey is JJGQHRYXJBODPH-DJIMGWMZSA-N. The full InChI is InChI=1S/C17H18O6/c1-11(18)21-16(13-7-4-3-5-8-13)17(22-12(2)19)14-9-6-10-15(20)23-14/h3-8,10,14,16-17H,9H2,1-2H3/t14-,16-,17-/m1/s1.
What are the key properties of [(1R,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate?
[(1R,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate has a molecular weight of 318.33 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate is sourced from PubChem (CID 163010978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).