4-[(2S,3R,4R,5R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-4-hydroxy-1,3-oxazolidine-2-thione

C14H17NO6S — CID 72793567

IUPAC4-[(2S,3R,4R,5R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-4-hydroxy-1,3-oxazolidine-2-thione
SMILESO[C@@H]1[C@@H](OCc2ccccc2)[C@@H](C2(O)COC(=S)N2)O[C@H]1O
InChIInChI=1S/C14H17NO6S/c16-9-10(19-6-8-4-2-1-3-5-8)11(21-12(9)17)14(18)7-20-13(22)15-14/h1-5,9-12,16-18H,6-7H2,(H,15,22)/t9-,10-,11+,12-,14?/m1/s1
InChIKeyBLJIGIKUIGINDC-GRJWACCOSA-N
MW327.36 g/mol
LogP-0.76
Rot. Bonds4

About 4-[(2S,3R,4R,5R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-4-hydroxy-1,3-oxazolidine-2-thione

4-[(2S,3R,4R,5R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-4-hydroxy-1,3-oxazolidine-2-thione (PubChem CID 72793567) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-[(2S,3R,4R,5R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-4-hydroxy-1,3-oxazolidine-2-thione.

Molecular Properties

Compound Name4-[(2S,3R,4R,5R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-4-hydroxy-1,3-oxazolidine-2-thione
PubChem CID72793567
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name4-[(2S,3R,4R,5R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-4-hydroxy-1,3-oxazolidine-2-thione
SMILESO[C@@H]1[C@@H](OCc2ccccc2)[C@@H](C2(O)COC(=S)N2)O[C@H]1O
InChIInChI=1S/C14H17NO6S/c16-9-10(19-6-8-4-2-1-3-5-8)11(21-12(9)17)14(18)7-20-13(22)15-14/h1-5,9-12,16-18H,6-7H2,(H,15,22)/t9-,10-,11+,12-,14?/m1/s1
InChIKeyBLJIGIKUIGINDC-GRJWACCOSA-N
XLogP-0.76
TPSA100.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4R,5R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-4-hydroxy-1,3-oxazolidine-2-thione?
The IUPAC name of 4-[(2S,3R,4R,5R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-4-hydroxy-1,3-oxazolidine-2-thione (CID 72793567) is 4-[(2S,3R,4R,5R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-4-hydroxy-1,3-oxazolidine-2-thione.
What is the SMILES notation for 4-[(2S,3R,4R,5R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-4-hydroxy-1,3-oxazolidine-2-thione?
The canonical SMILES for 4-[(2S,3R,4R,5R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-4-hydroxy-1,3-oxazolidine-2-thione is O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](C2(O)COC(=S)N2)O[C@H]1O.
What is the InChIKey of 4-[(2S,3R,4R,5R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-4-hydroxy-1,3-oxazolidine-2-thione?
The InChIKey is BLJIGIKUIGINDC-GRJWACCOSA-N. The full InChI is InChI=1S/C14H17NO6S/c16-9-10(19-6-8-4-2-1-3-5-8)11(21-12(9)17)14(18)7-20-13(22)15-14/h1-5,9-12,16-18H,6-7H2,(H,15,22)/t9-,10-,11+,12-,14?/m1/s1.
What are the key properties of 4-[(2S,3R,4R,5R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-4-hydroxy-1,3-oxazolidine-2-thione?
4-[(2S,3R,4R,5R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-4-hydroxy-1,3-oxazolidine-2-thione has a molecular weight of 327.36 g/mol, XLogP of -0.76, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4R,5R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-4-hydroxy-1,3-oxazolidine-2-thione is sourced from PubChem (CID 72793567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).