[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C25H35FO18S — CID 117072566

IUPAC[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COS(C)(=O)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C25H35FO18S/c1-10(27)35-8-16-19(20(38-12(3)29)22(24(26)42-16)40-14(5)31)44-25-23(41-15(6)32)21(39-13(4)30)18(37-11(2)28)17(43-25)9-36-45(7,33)34/h16-25H,8-9H2,1-7H3/t16-,17-,18+,19-,20+,21+,22-,23-,24+,25+/m1/s1
InChIKeyYZULVDRCXXKKRI-LJEZCTOQSA-N
MW674.60 g/mol
LogP-1.01
Rot. Bonds12

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 117072566) has the molecular formula C25H35FO18S and a molecular weight of 674.60 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID117072566
Molecular FormulaC25H35FO18S
Molecular Weight674.60 g/mol
Exact Mass674.15
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COS(C)(=O)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C25H35FO18S/c1-10(27)35-8-16-19(20(38-12(3)29)22(24(26)42-16)40-14(5)31)44-25-23(41-15(6)32)21(39-13(4)30)18(37-11(2)28)17(43-25)9-36-45(7,33)34/h16-25H,8-9H2,1-7H3/t16-,17-,18+,19-,20+,21+,22-,23-,24+,25+/m1/s1
InChIKeyYZULVDRCXXKKRI-LJEZCTOQSA-N
XLogP-1.01
TPSA228.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.60
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

beta-D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-, tetraacetate
CID 140906
Alpha-D-cellobiose octaacetate
CID 111065
beta-D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-, 1,2,3,6-tetraacetate
CID 6710817
D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-, tetraacetate
CID 107429
beta-D-Mannopyranose 1,3,4,6-tetra-O-acetate 2-O-trifluoromethanesulfonate
CID 11113597
1,2,3,4-Tetra-O-acetyl-6-O-(2,3,4,6-tetra-O-acetylhexopyranosyl)hexopyranose
CID 219901
H2NSO2(-6)Glc2Ac3Ac4Ac(a1-4)b-Glc1Ac2Ac3Ac6Ac
CID 51349601
(1s)-2,3,6-Tri-O-Acetyl-1,5-Anhydro-1-Sulfamoyl-4-O-(2,3,4,6-Tetra-O-Acetyl-Beta-D-Galactopyranosyl)-D-Glucitol
CID 42597615
D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-, 1,2,3,6-tetraacetate
CID 11193235
Beta-gentiobiose octaacetate
CID 14157824
Glc2Ac3Ac4Ac6Ac(a1-4)Glc2Ac3Ac6Ac(b)-SO2NH2
CID 42598921
Laminaribiose octaacetate
CID 3082209

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 117072566) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COS(C)(=O)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is YZULVDRCXXKKRI-LJEZCTOQSA-N. The full InChI is InChI=1S/C25H35FO18S/c1-10(27)35-8-16-19(20(38-12(3)29)22(24(26)42-16)40-14(5)31)44-25-23(41-15(6)32)21(39-13(4)30)18(37-11(2)28)17(43-25)9-36-45(7,33)34/h16-25H,8-9H2,1-7H3/t16-,17-,18+,19-,20+,21+,22-,23-,24+,25+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 674.60 g/mol, XLogP of -1.01, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 117072566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).