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

C13H16O8 — CID 162664466

IUPAC[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1OC(=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C13H16O8/c1-7(14)18-6-11(20-9(3)16)13-10(19-8(2)15)4-5-12(17)21-13/h4-5,10-11,13H,6H2,1-3H3/t10-,11-,13+/m1/s1
InChIKeyPXAPXILKSKIABV-WZRBSPASSA-N
MW300.26 g/mol
LogP-0.11
Rot. Bonds5

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

[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate (PubChem CID 162664466) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate
PubChem CID162664466
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Name[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1OC(=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C13H16O8/c1-7(14)18-6-11(20-9(3)16)13-10(19-8(2)15)4-5-12(17)21-13/h4-5,10-11,13H,6H2,1-3H3/t10-,11-,13+/m1/s1
InChIKeyPXAPXILKSKIABV-WZRBSPASSA-N
XLogP-0.11
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate (CID 162664466) is [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H]1OC(=O)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate?
The InChIKey is PXAPXILKSKIABV-WZRBSPASSA-N. The full InChI is InChI=1S/C13H16O8/c1-7(14)18-6-11(20-9(3)16)13-10(19-8(2)15)4-5-12(17)21-13/h4-5,10-11,13H,6H2,1-3H3/t10-,11-,13+/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate?
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate has a molecular weight of 300.26 g/mol, XLogP of -0.11, 5 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] acetate is sourced from PubChem (CID 162664466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).