(3S,4R,5S)-5-hydroxy-4-methyl(2,3,4,5-13C4)oxolan-3-olate

C5H9O3- — CID 167693374

IUPAC(3S,4R,5S)-5-hydroxy-4-methyl(2,3,4,5-13C4)oxolan-3-olate
SMILESC[13C@@H]1[13C@H]([O-])[13CH2]O[13C@@H]1O
InChIInChI=1S/C5H9O3/c1-3-4(6)2-8-5(3)7/h3-5,7H,2H2,1H3/q-1/t3-,4-,5+/m1/s1/i2+1,3+1,4+1,5+1
InChIKeyXGZADBPZTALDPR-COIHPGCUSA-N
MW121.09 g/mol
LogP-1.30
Rot. Bonds

About (3S,4R,5S)-5-hydroxy-4-methyl(2,3,4,5-13C4)oxolan-3-olate

(3S,4R,5S)-5-hydroxy-4-methyl(2,3,4,5-13C4)oxolan-3-olate (PubChem CID 167693374) has the molecular formula C5H9O3- and a molecular weight of 121.09 g/mol. Its IUPAC name is (3S,4R,5S)-5-hydroxy-4-methyl(2,3,4,5-13C4)oxolan-3-olate.

Molecular Properties

Compound Name(3S,4R,5S)-5-hydroxy-4-methyl(2,3,4,5-13C4)oxolan-3-olate
PubChem CID167693374
Molecular FormulaC5H9O3-
Molecular Weight121.09 g/mol
Exact Mass121.07
IUPAC Name(3S,4R,5S)-5-hydroxy-4-methyl(2,3,4,5-13C4)oxolan-3-olate
SMILESC[13C@@H]1[13C@H]([O-])[13CH2]O[13C@@H]1O
InChIInChI=1S/C5H9O3/c1-3-4(6)2-8-5(3)7/h3-5,7H,2H2,1H3/q-1/t3-,4-,5+/m1/s1/i2+1,3+1,4+1,5+1
InChIKeyXGZADBPZTALDPR-COIHPGCUSA-N
XLogP-1.30
TPSA52.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.09
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-hydroxy-4-methyl(2,3,4,5-13C4)oxolan-3-olate?
The IUPAC name of (3S,4R,5S)-5-hydroxy-4-methyl(2,3,4,5-13C4)oxolan-3-olate (CID 167693374) is (3S,4R,5S)-5-hydroxy-4-methyl(2,3,4,5-13C4)oxolan-3-olate.
What is the SMILES notation for (3S,4R,5S)-5-hydroxy-4-methyl(2,3,4,5-13C4)oxolan-3-olate?
The canonical SMILES for (3S,4R,5S)-5-hydroxy-4-methyl(2,3,4,5-13C4)oxolan-3-olate is C[13C@@H]1[13C@H]([O-])[13CH2]O[13C@@H]1O.
What is the InChIKey of (3S,4R,5S)-5-hydroxy-4-methyl(2,3,4,5-13C4)oxolan-3-olate?
The InChIKey is XGZADBPZTALDPR-COIHPGCUSA-N. The full InChI is InChI=1S/C5H9O3/c1-3-4(6)2-8-5(3)7/h3-5,7H,2H2,1H3/q-1/t3-,4-,5+/m1/s1/i2+1,3+1,4+1,5+1.
What are the key properties of (3S,4R,5S)-5-hydroxy-4-methyl(2,3,4,5-13C4)oxolan-3-olate?
(3S,4R,5S)-5-hydroxy-4-methyl(2,3,4,5-13C4)oxolan-3-olate has a molecular weight of 121.09 g/mol, XLogP of -1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-hydroxy-4-methyl(2,3,4,5-13C4)oxolan-3-olate is sourced from PubChem (CID 167693374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).