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

C25H35FO15 — CID 70905944

IUPAC[(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2C)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C25H35FO15/c1-10-20(35-13(4)29)21(36-14(5)30)18(9-34-12(3)28)40-24(10)41-25-23(38-16(7)32)22(37-15(6)31)19(26)17(39-25)8-33-11(2)27/h10,17-25H,8-9H2,1-7H3/t10?,17?,18-,19+,20?,21-,22+,23?,24-,25-/m1/s1
InChIKeyWTYVWQGMUBBHGQ-DZOQKVCQSA-N
MW594.54 g/mol
LogP0.28
Rot. Bonds10

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

[(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate (PubChem CID 70905944) has the molecular formula C25H35FO15 and a molecular weight of 594.54 g/mol. Its IUPAC name is [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
PubChem CID70905944
Molecular FormulaC25H35FO15
Molecular Weight594.54 g/mol
Exact Mass594.20
IUPAC Name[(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2C)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C25H35FO15/c1-10-20(35-13(4)29)21(36-14(5)30)18(9-34-12(3)28)40-24(10)41-25-23(38-16(7)32)22(37-15(6)31)19(26)17(39-25)8-33-11(2)27/h10,17-25H,8-9H2,1-7H3/t10?,17?,18-,19+,20?,21-,22+,23?,24-,25-/m1/s1
InChIKeyWTYVWQGMUBBHGQ-DZOQKVCQSA-N
XLogP0.28
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.54
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate (CID 70905944) is [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2C)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1F.
What is the InChIKey of [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate?
The InChIKey is WTYVWQGMUBBHGQ-DZOQKVCQSA-N. The full InChI is InChI=1S/C25H35FO15/c1-10-20(35-13(4)29)21(36-14(5)30)18(9-34-12(3)28)40-24(10)41-25-23(38-16(7)32)22(37-15(6)31)19(26)17(39-25)8-33-11(2)27/h10,17-25H,8-9H2,1-7H3/t10?,17?,18-,19+,20?,21-,22+,23?,24-,25-/m1/s1.
What are the key properties of [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate?
[(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate has a molecular weight of 594.54 g/mol, XLogP of 0.28, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 70905944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).