dimethyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate

C13H16O9 — CID 102355124

IUPACdimethyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C(=O)OC)O1
InChIInChI=1S/C13H16O9/c1-6(14)20-8-5-9(12(16)18-3)22-11(13(17)19-4)10(8)21-7(2)15/h5,8,10-11H,1-4H3/t8-,10+,11-/m0/s1
InChIKeyGYUUZAPLAZUJDZ-GDPRMGEGSA-N
MW316.26 g/mol
LogP-0.52
Rot. Bonds4

About dimethyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate

dimethyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate (PubChem CID 102355124) has the molecular formula C13H16O9 and a molecular weight of 316.26 g/mol. Its IUPAC name is dimethyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate
PubChem CID102355124
Molecular FormulaC13H16O9
Molecular Weight316.26 g/mol
Exact Mass316.08
IUPAC Namedimethyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C(=O)OC)O1
InChIInChI=1S/C13H16O9/c1-6(14)20-8-5-9(12(16)18-3)22-11(13(17)19-4)10(8)21-7(2)15/h5,8,10-11H,1-4H3/t8-,10+,11-/m0/s1
InChIKeyGYUUZAPLAZUJDZ-GDPRMGEGSA-N
XLogP-0.52
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 dimethyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate?
The IUPAC name of dimethyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate (CID 102355124) is dimethyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate is COC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C(=O)OC)O1.
What is the InChIKey of dimethyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate?
The InChIKey is GYUUZAPLAZUJDZ-GDPRMGEGSA-N. The full InChI is InChI=1S/C13H16O9/c1-6(14)20-8-5-9(12(16)18-3)22-11(13(17)19-4)10(8)21-7(2)15/h5,8,10-11H,1-4H3/t8-,10+,11-/m0/s1.
What are the key properties of dimethyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate?
dimethyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate has a molecular weight of 316.26 g/mol, XLogP of -0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate is sourced from PubChem (CID 102355124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).