[(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate

C28H40F2O8S — CID 167681089

IUPAC[(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate
SMILESCC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](F)[C@@H]1C.CC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](F)[C@@H]1C
InChIInChI=1S/C16H21FO3S.C12H19FO5/c1-4-13-10(2)14(17)15(19-11(3)18)16(20-13)21-12-8-6-5-7-9-12;1-5-9-6(2)10(13)11(16-7(3)14)12(18-9)17-8(4)15/h5-10,13-16H,4H2,1-3H3;6,9-12H,5H2,1-4H3/t10-,13-,14+,15-,16+;6-,9-,10+,11-,12?/m11/s1
InChIKeyVNYZWKUYQHBOMS-OHVDKNLESA-N
MW574.68 g/mol
LogP5.41
Rot. Bonds7

About [(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate

[(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate (PubChem CID 167681089) has the molecular formula C28H40F2O8S and a molecular weight of 574.68 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate
PubChem CID167681089
Molecular FormulaC28H40F2O8S
Molecular Weight574.68 g/mol
Exact Mass574.24
IUPAC Name[(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate
SMILESCC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](F)[C@@H]1C.CC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](F)[C@@H]1C
InChIInChI=1S/C16H21FO3S.C12H19FO5/c1-4-13-10(2)14(17)15(19-11(3)18)16(20-13)21-12-8-6-5-7-9-12;1-5-9-6(2)10(13)11(16-7(3)14)12(18-9)17-8(4)15/h5-10,13-16H,4H2,1-3H3;6,9-12H,5H2,1-4H3/t10-,13-,14+,15-,16+;6-,9-,10+,11-,12?/m11/s1
InChIKeyVNYZWKUYQHBOMS-OHVDKNLESA-N
XLogP5.41
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate with MolForge

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Related Compounds

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CID 134903398
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135034424
[3,4,5-Triacetoxy-6-[4,5-diacetoxy-2-(acetoxymethyl)-6-(o-tolylsulfanyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methyl acetate
CID 375924
4-fluorophenyl 2,3,6-tri-O-acetyl-4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-1-thio-beta-D-glucopyranoside
CID 13384943
6-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
CID 18729297
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CID 54395317
[2-[6-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate
CID 59065463
[2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 59065480
[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
CID 145129074
[(3R,6R)-3,5-diacetyloxy-4-methyl-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]methyl acetate
CID 145129089
[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate
CID 167535474
(6-Ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate
CID 167656965

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate (CID 167681089) is [(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate is CC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](F)[C@@H]1C.CC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](F)[C@@H]1C.
What is the InChIKey of [(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is VNYZWKUYQHBOMS-OHVDKNLESA-N. The full InChI is InChI=1S/C16H21FO3S.C12H19FO5/c1-4-13-10(2)14(17)15(19-11(3)18)16(20-13)21-12-8-6-5-7-9-12;1-5-9-6(2)10(13)11(16-7(3)14)12(18-9)17-8(4)15/h5-10,13-16H,4H2,1-3H3;6,9-12H,5H2,1-4H3/t10-,13-,14+,15-,16+;6-,9-,10+,11-,12?/m11/s1.
What are the key properties of [(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate?
[(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 574.68 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 167681089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).