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

C10H14O6 — CID 139612461

IUPAC[(2R,3S,4R)-4-(2-deuterioacetyl)oxy-3-hydroxy-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]1O
InChIInChI=1S/C10H14O6/c1-6(11)15-5-9-10(13)8(3-4-14-9)16-7(2)12/h3-4,8-10,13H,5H2,1-2H3/t8-,9-,10+/m1/s1/i1D,2D
InChIKeyKMXKCQQJJNRDFI-SRFMGKOCSA-N
MW232.23 g/mol
LogP-0.25
Rot. Bonds5

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

[(2R,3S,4R)-4-(2-deuterioacetyl)oxy-3-hydroxy-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate (PubChem CID 139612461) has the molecular formula C10H14O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is [(2R,3S,4R)-4-(2-deuterioacetyl)oxy-3-hydroxy-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-(2-deuterioacetyl)oxy-3-hydroxy-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate
PubChem CID139612461
Molecular FormulaC10H14O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name[(2R,3S,4R)-4-(2-deuterioacetyl)oxy-3-hydroxy-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]1O
InChIInChI=1S/C10H14O6/c1-6(11)15-5-9-10(13)8(3-4-14-9)16-7(2)12/h3-4,8-10,13H,5H2,1-2H3/t8-,9-,10+/m1/s1/i1D,2D
InChIKeyKMXKCQQJJNRDFI-SRFMGKOCSA-N
XLogP-0.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,3S,4R)-4-(2-deuterioacetyl)oxy-3-hydroxy-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate with MolForge

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Related Compounds

[(2R,3R,4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 14308101
[(2R,3R,4R)-3,4-diacetyloxy-(513C)3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 118855924
[(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 139782838
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 21336535
[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 130353302
[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate
CID 164929059
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153
[(2R,3S,4S)-3,4-dimethyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 170093751
[(2R,3S)-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11481302
[(2R,3S)-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-4-yl] acetate
CID 174153839
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-(2-deuterioacetyl)oxy-3-hydroxy-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3S,4R)-4-(2-deuterioacetyl)oxy-3-hydroxy-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate (CID 139612461) is [(2R,3S,4R)-4-(2-deuterioacetyl)oxy-3-hydroxy-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3S,4R)-4-(2-deuterioacetyl)oxy-3-hydroxy-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3S,4R)-4-(2-deuterioacetyl)oxy-3-hydroxy-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]1O.
What is the InChIKey of [(2R,3S,4R)-4-(2-deuterioacetyl)oxy-3-hydroxy-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate?
The InChIKey is KMXKCQQJJNRDFI-SRFMGKOCSA-N. The full InChI is InChI=1S/C10H14O6/c1-6(11)15-5-9-10(13)8(3-4-14-9)16-7(2)12/h3-4,8-10,13H,5H2,1-2H3/t8-,9-,10+/m1/s1/i1D,2D.
What are the key properties of [(2R,3S,4R)-4-(2-deuterioacetyl)oxy-3-hydroxy-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate?
[(2R,3S,4R)-4-(2-deuterioacetyl)oxy-3-hydroxy-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate has a molecular weight of 232.23 g/mol, XLogP of -0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-(2-deuterioacetyl)oxy-3-hydroxy-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 139612461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).