[(3R,4R)-3,4-diacetyloxy-6-formyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate

C13H16O8 — CID 134831876

IUPAC[(3R,4R)-3,4-diacetyloxy-6-formyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(C=O)=C[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H16O8/c1-7(15)18-6-12-13(20-9(3)17)11(19-8(2)16)4-10(5-14)21-12/h4-5,11-13H,6H2,1-3H3/t11-,12?,13-/m1/s1
InChIKeyYQMGVWXLDNHBBY-LKOMHFJYSA-N
MW300.26 g/mol
LogP-0.11
Rot. Bonds5

About [(3R,4R)-3,4-diacetyloxy-6-formyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate

[(3R,4R)-3,4-diacetyloxy-6-formyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134831876) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is [(3R,4R)-3,4-diacetyloxy-6-formyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R)-3,4-diacetyloxy-6-formyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134831876
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Name[(3R,4R)-3,4-diacetyloxy-6-formyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(C=O)=C[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H16O8/c1-7(15)18-6-12-13(20-9(3)17)11(19-8(2)16)4-10(5-14)21-12/h4-5,11-13H,6H2,1-3H3/t11-,12?,13-/m1/s1
InChIKeyYQMGVWXLDNHBBY-LKOMHFJYSA-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'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3,4-diacetyloxy-6-formyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(3R,4R)-3,4-diacetyloxy-6-formyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 134831876) is [(3R,4R)-3,4-diacetyloxy-6-formyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R)-3,4-diacetyloxy-6-formyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R)-3,4-diacetyloxy-6-formyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1OC(C=O)=C[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R)-3,4-diacetyloxy-6-formyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is YQMGVWXLDNHBBY-LKOMHFJYSA-N. The full InChI is InChI=1S/C13H16O8/c1-7(15)18-6-12-13(20-9(3)17)11(19-8(2)16)4-10(5-14)21-12/h4-5,11-13H,6H2,1-3H3/t11-,12?,13-/m1/s1.
What are the key properties of [(3R,4R)-3,4-diacetyloxy-6-formyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
[(3R,4R)-3,4-diacetyloxy-6-formyl-3,4-dihydro-2H-pyran-2-yl]methyl 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 [(3R,4R)-3,4-diacetyloxy-6-formyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134831876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).