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

C12H18O7 — CID 10308223

IUPACdipropan-2-yl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate
SMILESCC(C)OC(=O)[C@H]1OC(=O)C[C@]1(O)C(=O)OC(C)C
InChIInChI=1S/C12H18O7/c1-6(2)17-10(14)9-12(16,5-8(13)19-9)11(15)18-7(3)4/h6-7,9,16H,5H2,1-4H3/t9-,12-/m1/s1
InChIKeyREMNOGLVGZPVGP-BXKDBHETSA-N
MW274.27 g/mol
LogP-0.06
Rot. Bonds4

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

dipropan-2-yl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate (PubChem CID 10308223) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is dipropan-2-yl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate
PubChem CID10308223
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Namedipropan-2-yl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate
SMILESCC(C)OC(=O)[C@H]1OC(=O)C[C@]1(O)C(=O)OC(C)C
InChIInChI=1S/C12H18O7/c1-6(2)17-10(14)9-12(16,5-8(13)19-9)11(15)18-7(3)4/h6-7,9,16H,5H2,1-4H3/t9-,12-/m1/s1
InChIKeyREMNOGLVGZPVGP-BXKDBHETSA-N
XLogP-0.06
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-0.06
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 dipropan-2-yl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate?
The IUPAC name of dipropan-2-yl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate (CID 10308223) is dipropan-2-yl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate is CC(C)OC(=O)[C@H]1OC(=O)C[C@]1(O)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate?
The InChIKey is REMNOGLVGZPVGP-BXKDBHETSA-N. The full InChI is InChI=1S/C12H18O7/c1-6(2)17-10(14)9-12(16,5-8(13)19-9)11(15)18-7(3)4/h6-7,9,16H,5H2,1-4H3/t9-,12-/m1/s1.
What are the key properties of dipropan-2-yl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate?
dipropan-2-yl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate has a molecular weight of 274.27 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate is sourced from PubChem (CID 10308223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).