[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate

C19H23FO7S — CID 140966527

IUPAC[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C19H23FO7S/c1-10-5-7-14(8-6-10)28-19-18(26-13(4)23)17(25-12(3)22)16(20)15(27-19)9-24-11(2)21/h5-8,15-19H,9H2,1-4H3/t15-,16-,17+,18-,19+/m1/s1
InChIKeyCMPXKQSALMCJFZ-FQBWVUSXSA-N
MW414.45 g/mol
LogP2.58
Rot. Bonds6

About [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 140966527) has the molecular formula C19H23FO7S and a molecular weight of 414.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
PubChem CID140966527
Molecular FormulaC19H23FO7S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C19H23FO7S/c1-10-5-7-14(8-6-10)28-19-18(26-13(4)23)17(25-12(3)22)16(20)15(27-19)9-24-11(2)21/h5-8,15-19H,9H2,1-4H3/t15-,16-,17+,18-,19+/m1/s1
InChIKeyCMPXKQSALMCJFZ-FQBWVUSXSA-N
XLogP2.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(p-tolylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 7315241
beta-D-Glucopyranoside, phenylmethyl 1-thio-, tetraacetate
CID 259720
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
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-naphthalen-2-ylsulfanyloxan-2-yl)methyl acetate
CID 345993
[[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate
CID 134916301
[(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135024110
[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate
CID 135034425
(2S,3R,4S,5R,6R)-2-((4-fluorophenyl)thio)-3,4,5-trimethoxy-6-(methoxymethyl)tetrahydro-2H-pyran
CID 163409523

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate (CID 140966527) is [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1F.
What is the InChIKey of [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The InChIKey is CMPXKQSALMCJFZ-FQBWVUSXSA-N. The full InChI is InChI=1S/C19H23FO7S/c1-10-5-7-14(8-6-10)28-19-18(26-13(4)23)17(25-12(3)22)16(20)15(27-19)9-24-11(2)21/h5-8,15-19H,9H2,1-4H3/t15-,16-,17+,18-,19+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 414.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 140966527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).