dimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate

C16H20O14 — CID 139088441

IUPACdimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1OC(=O)C[C@]1(O)C(=O)OC.COC(=O)[C@H]1OC(=O)C[C@]1(O)C(=O)OC
InChIInChI=1S/2C8H10O7/c2*1-13-6(10)5-8(12,7(11)14-2)3-4(9)15-5/h2*5,12H,3H2,1-2H3/t2*5-,8-/m11/s1
InChIKeyYTIOBKNDWOCYIT-FURWCLEOSA-N
MW436.32 g/mol
LogP-3.24
Rot. Bonds4

About dimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate

dimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate (PubChem CID 139088441) has the molecular formula C16H20O14 and a molecular weight of 436.32 g/mol. Its IUPAC name is dimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate
PubChem CID139088441
Molecular FormulaC16H20O14
Molecular Weight436.32 g/mol
Exact Mass436.09
IUPAC Namedimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1OC(=O)C[C@]1(O)C(=O)OC.COC(=O)[C@H]1OC(=O)C[C@]1(O)C(=O)OC
InChIInChI=1S/2C8H10O7/c2*1-13-6(10)5-8(12,7(11)14-2)3-4(9)15-5/h2*5,12H,3H2,1-2H3/t2*5-,8-/m11/s1
InChIKeyYTIOBKNDWOCYIT-FURWCLEOSA-N
XLogP-3.24
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.32
LogP ≤ 5-3.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-3-(methylsulfanylmethoxy)-5-oxooxolane-2-carboxylate
CID 18335755
zinc 3-hydroxy-5-oxooxolane-2,3-dicarboxylate
CID 11550597
methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate
CID 100959868
methyl 5-oxooxolane-2-carboxylate
CID 558879
methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate
CID 70908105
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89472289
methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate
CID 124563040
methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate
CID 135039280
methyl 1-oxaspiro[2.3]hexane-2-carboxylate
CID 81251349
methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 101008088
methyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
CID 91074786

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate (CID 139088441) is dimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate is COC(=O)[C@H]1OC(=O)C[C@]1(O)C(=O)OC.COC(=O)[C@H]1OC(=O)C[C@]1(O)C(=O)OC.
What is the InChIKey of dimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate?
The InChIKey is YTIOBKNDWOCYIT-FURWCLEOSA-N. The full InChI is InChI=1S/2C8H10O7/c2*1-13-6(10)5-8(12,7(11)14-2)3-4(9)15-5/h2*5,12H,3H2,1-2H3/t2*5-,8-/m11/s1.
What are the key properties of dimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate?
dimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate has a molecular weight of 436.32 g/mol, XLogP of -3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate is sourced from PubChem (CID 139088441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).