[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate

C13H20O10 — CID 176551611

IUPAC[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate
SMILESCC(C)(O)COC1=C(OC(=O)C(O)CO)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C13H20O10/c1-13(2,20)5-21-9-8(6(16)3-14)22-12(19)10(9)23-11(18)7(17)4-15/h6-8,14-17,20H,3-5H2,1-2H3/t6-,7?,8+/m0/s1
InChIKeyYIKJYUMOXPYMMT-YPVSKDHRSA-N
MW336.29 g/mol
LogP-2.84
Rot. Bonds8

About [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate (PubChem CID 176551611) has the molecular formula C13H20O10 and a molecular weight of 336.29 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate
PubChem CID176551611
Molecular FormulaC13H20O10
Molecular Weight336.29 g/mol
Exact Mass336.11
IUPAC Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate
SMILESCC(C)(O)COC1=C(OC(=O)C(O)CO)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C13H20O10/c1-13(2,20)5-21-9-8(6(16)3-14)22-12(19)10(9)23-11(18)7(17)4-15/h6-8,14-17,20H,3-5H2,1-2H3/t6-,7?,8+/m0/s1
InChIKeyYIKJYUMOXPYMMT-YPVSKDHRSA-N
XLogP-2.84
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 5-2.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate?
The IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate (CID 176551611) is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate.
What is the SMILES notation for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate?
The canonical SMILES for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate is CC(C)(O)COC1=C(OC(=O)C(O)CO)C(=O)O[C@@H]1[C@@H](O)CO.
What is the InChIKey of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate?
The InChIKey is YIKJYUMOXPYMMT-YPVSKDHRSA-N. The full InChI is InChI=1S/C13H20O10/c1-13(2,20)5-21-9-8(6(16)3-14)22-12(19)10(9)23-11(18)7(17)4-15/h6-8,14-17,20H,3-5H2,1-2H3/t6-,7?,8+/m0/s1.
What are the key properties of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate?
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate has a molecular weight of 336.29 g/mol, XLogP of -2.84, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate is sourced from PubChem (CID 176551611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).