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

C8H10O7 — CID 12000469

IUPACdimethyl (2S,3S)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1OC(=O)C[C@@]1(O)C(=O)OC
InChIInChI=1S/C8H10O7/c1-13-6(10)5-8(12,7(11)14-2)3-4(9)15-5/h5,12H,3H2,1-2H3/t5-,8+/m1/s1
InChIKeySYHDLDVMXBLLET-XRGYYRRGSA-N
MW218.16 g/mol
LogP-1.62
Rot. Bonds2

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

dimethyl (2S,3S)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate (PubChem CID 12000469) has the molecular formula C8H10O7 and a molecular weight of 218.16 g/mol. Its IUPAC name is dimethyl (2S,3S)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate
PubChem CID12000469
Molecular FormulaC8H10O7
Molecular Weight218.16 g/mol
Exact Mass218.04
IUPAC Namedimethyl (2S,3S)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1OC(=O)C[C@@]1(O)C(=O)OC
InChIInChI=1S/C8H10O7/c1-13-6(10)5-8(12,7(11)14-2)3-4(9)15-5/h5,12H,3H2,1-2H3/t5-,8+/m1/s1
InChIKeySYHDLDVMXBLLET-XRGYYRRGSA-N
XLogP-1.62
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
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 dimethyl (2S,3S)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3S)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate (CID 12000469) is dimethyl (2S,3S)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate is COC(=O)[C@H]1OC(=O)C[C@@]1(O)C(=O)OC.
What is the InChIKey of dimethyl (2S,3S)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate?
The InChIKey is SYHDLDVMXBLLET-XRGYYRRGSA-N. The full InChI is InChI=1S/C8H10O7/c1-13-6(10)5-8(12,7(11)14-2)3-4(9)15-5/h5,12H,3H2,1-2H3/t5-,8+/m1/s1.
What are the key properties of dimethyl (2S,3S)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate?
dimethyl (2S,3S)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate has a molecular weight of 218.16 g/mol, XLogP of -1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate is sourced from PubChem (CID 12000469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).