[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate;[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate

C20H28F2O15S2 — CID 159021875

IUPAC[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate;[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate
SMILESCC(=O)OC1S[C@H](COC(=O)CO)[C@@H](OC(=O)CO)[C@@H]1F.O=C(CO)OC[C@H]1SC(O)[C@@H](F)[C@@H]1OC(=O)CO
InChIInChI=1S/C11H15FO8S.C9H13FO7S/c1-5(15)19-11-9(12)10(20-8(17)3-14)6(21-11)4-18-7(16)2-13;10-7-8(17-6(14)2-12)4(18-9(7)15)3-16-5(13)1-11/h6,9-11,13-14H,2-4H2,1H3;4,7-9,11-12,15H,1-3H2/t6-,9+,10-,11?;4-,7+,8-,9?/m11/s1
InChIKeyJTUMRKLVLSQGCD-IWKUAQKMSA-N
MW610.56 g/mol
LogP-3.03
Rot. Bonds11

About [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate;[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate

[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate;[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate (PubChem CID 159021875) has the molecular formula C20H28F2O15S2 and a molecular weight of 610.56 g/mol. Its IUPAC name is [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate;[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate.

Molecular Properties

Compound Name[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate;[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate
PubChem CID159021875
Molecular FormulaC20H28F2O15S2
Molecular Weight610.56 g/mol
Exact Mass610.08
IUPAC Name[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate;[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate
SMILESCC(=O)OC1S[C@H](COC(=O)CO)[C@@H](OC(=O)CO)[C@@H]1F.O=C(CO)OC[C@H]1SC(O)[C@@H](F)[C@@H]1OC(=O)CO
InChIInChI=1S/C11H15FO8S.C9H13FO7S/c1-5(15)19-11-9(12)10(20-8(17)3-14)6(21-11)4-18-7(16)2-13;10-7-8(17-6(14)2-12)4(18-9(7)15)3-16-5(13)1-11/h6,9-11,13-14H,2-4H2,1H3;4,7-9,11-12,15H,1-3H2/t6-,9+,10-,11?;4-,7+,8-,9?/m11/s1
InChIKeyJTUMRKLVLSQGCD-IWKUAQKMSA-N
XLogP-3.03
TPSA232.65 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 5-3.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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 [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate;[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate?
The IUPAC name of [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate;[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate (CID 159021875) is [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate;[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate.
What is the SMILES notation for [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate;[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate?
The canonical SMILES for [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate;[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate is CC(=O)OC1S[C@H](COC(=O)CO)[C@@H](OC(=O)CO)[C@@H]1F.O=C(CO)OC[C@H]1SC(O)[C@@H](F)[C@@H]1OC(=O)CO.
What is the InChIKey of [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate;[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate?
The InChIKey is JTUMRKLVLSQGCD-IWKUAQKMSA-N. The full InChI is InChI=1S/C11H15FO8S.C9H13FO7S/c1-5(15)19-11-9(12)10(20-8(17)3-14)6(21-11)4-18-7(16)2-13;10-7-8(17-6(14)2-12)4(18-9(7)15)3-16-5(13)1-11/h6,9-11,13-14H,2-4H2,1H3;4,7-9,11-12,15H,1-3H2/t6-,9+,10-,11?;4-,7+,8-,9?/m11/s1.
What are the key properties of [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate;[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate?
[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate;[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate has a molecular weight of 610.56 g/mol, XLogP of -3.03, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate;[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate is sourced from PubChem (CID 159021875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).