[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate

C18H21FO7S — CID 101433829

IUPAC[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Sc2ccccc2)O[C@H](CF)[C@H]1OC(C)=O
InChIInChI=1S/C18H21FO7S/c1-10(20)23-15-14(9-19)26-18(27-13-7-5-4-6-8-13)17(25-12(3)22)16(15)24-11(2)21/h4-8,14-18H,9H2,1-3H3/t14-,15-,16+,17+,18-/m1/s1
InChIKeyAYQIDQUDHHRLBT-DFBDCSAJSA-N
MW400.42 g/mol
LogP2.27
Rot. Bonds6

About [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate

[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 101433829) has the molecular formula C18H21FO7S and a molecular weight of 400.42 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID101433829
Molecular FormulaC18H21FO7S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Name[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Sc2ccccc2)O[C@H](CF)[C@H]1OC(C)=O
InChIInChI=1S/C18H21FO7S/c1-10(20)23-15-14(9-19)26-18(27-13-7-5-4-6-8-13)17(25-12(3)22)16(15)24-11(2)21/h4-8,14-18H,9H2,1-3H3/t14-,15-,16+,17+,18-/m1/s1
InChIKeyAYQIDQUDHHRLBT-DFBDCSAJSA-N
XLogP2.27
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate with MolForge

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
4-Methylphenyl 2,3,4,6-tetra-O-acetyl-b-D-thiogalactopyranoside
CID 10366693
[3,4,5-Triacetyloxy-6-(phenyldisulfanyl)oxan-2-yl]methyl acetate
CID 268068
(1-Fluoro-3-phenylsulfanylpropan-2-yl) acetate
CID 13791139
[(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
CID 23236828
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-fluorophenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135034414
[(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
[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate
CID 135034425

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate (CID 101433829) is [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Sc2ccccc2)O[C@H](CF)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is AYQIDQUDHHRLBT-DFBDCSAJSA-N. The full InChI is InChI=1S/C18H21FO7S/c1-10(20)23-15-14(9-19)26-18(27-13-7-5-4-6-8-13)17(25-12(3)22)16(15)24-11(2)21/h4-8,14-18H,9H2,1-3H3/t14-,15-,16+,17+,18-/m1/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate?
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 400.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 101433829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).