[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate

C12H16O7 — CID 91494706

IUPAC[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC=C[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11-,12+/m1/s1/i1D,2D,3D
InChIKeyLLPWGHLVUPBSLP-BVCZYBCWSA-N
MW275.27 g/mol
LogP0.33
Rot. Bonds7

About [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate

[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate (PubChem CID 91494706) has the molecular formula C12H16O7 and a molecular weight of 275.27 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate
PubChem CID91494706
Molecular FormulaC12H16O7
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC=C[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11-,12+/m1/s1/i1D,2D,3D
InChIKeyLLPWGHLVUPBSLP-BVCZYBCWSA-N
XLogP0.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate (CID 91494706) is [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC=C[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate?
The InChIKey is LLPWGHLVUPBSLP-BVCZYBCWSA-N. The full InChI is InChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11-,12+/m1/s1/i1D,2D,3D.
What are the key properties of [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate?
[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate has a molecular weight of 275.27 g/mol, XLogP of 0.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 91494706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).