[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-2-yl]methyl acetate

C26H35FO17 — CID 13334409

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](F)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H35FO17/c1-10(28)35-8-17-20(21(38-13(4)31)23(25(27)42-17)40-15(6)33)44-26-24(41-16(7)34)22(39-14(5)32)19(37-12(3)30)18(43-26)9-36-11(2)29/h17-26H,8-9H2,1-7H3/t17-,18-,19+,20-,21+,22+,23-,24-,25+,26+/m1/s1
InChIKeyWYUBHMGFZYCJJZ-NDMRNNIMSA-N
MW638.55 g/mol
LogP-0.42
Rot. Bonds11

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

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 13334409) has the molecular formula C26H35FO17 and a molecular weight of 638.55 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID13334409
Molecular FormulaC26H35FO17
Molecular Weight638.55 g/mol
Exact Mass638.19
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](F)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H35FO17/c1-10(28)35-8-17-20(21(38-13(4)31)23(25(27)42-17)40-15(6)33)44-26-24(41-16(7)34)22(39-14(5)32)19(37-12(3)30)18(43-26)9-36-11(2)29/h17-26H,8-9H2,1-7H3/t17-,18-,19+,20-,21+,22+,23-,24-,25+,26+/m1/s1
InChIKeyWYUBHMGFZYCJJZ-NDMRNNIMSA-N
XLogP-0.42
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.55
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 13334409) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](F)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is WYUBHMGFZYCJJZ-NDMRNNIMSA-N. The full InChI is InChI=1S/C26H35FO17/c1-10(28)35-8-17-20(21(38-13(4)31)23(25(27)42-17)40-15(6)33)44-26-24(41-16(7)34)22(39-14(5)32)19(37-12(3)30)18(43-26)9-36-11(2)29/h17-26H,8-9H2,1-7H3/t17-,18-,19+,20-,21+,22+,23-,24-,25+,26+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 638.55 g/mol, XLogP of -0.42, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 13334409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).