[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate

C26H35FO17 — CID 67928505

IUPAC[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C(O)[C@H]2O[C@H](F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H35FO17/c1-9(28)36-8-16-18(37-10(2)29)21(38-11(3)30)22(39-12(4)31)19(43-16)17(35)20-23(40-13(5)32)24(41-14(6)33)25(26(27)44-20)42-15(7)34/h16-26,35H,8H2,1-7H3/t16-,17?,18-,19+,20-,21+,22+,23-,24+,25-,26+/m1/s1
InChIKeyFKYPTAJLWTWHPO-TZVAZYOZSA-N
MW638.55 g/mol
LogP-1.04
Rot. Bonds10

About [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate (PubChem CID 67928505) has the molecular formula C26H35FO17 and a molecular weight of 638.55 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate
PubChem CID67928505
Molecular FormulaC26H35FO17
Molecular Weight638.55 g/mol
Exact Mass638.19
IUPAC Name[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C(O)[C@H]2O[C@H](F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H35FO17/c1-9(28)36-8-16-18(37-10(2)29)21(38-11(3)30)22(39-12(4)31)19(43-16)17(35)20-23(40-13(5)32)24(41-14(6)33)25(26(27)44-20)42-15(7)34/h16-26,35H,8H2,1-7H3/t16-,17?,18-,19+,20-,21+,22+,23-,24+,25-,26+/m1/s1
InChIKeyFKYPTAJLWTWHPO-TZVAZYOZSA-N
XLogP-1.04
TPSA222.79 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.55
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
CID 7427859
[(2S,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]methyl acetate
CID 14260687
[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate
CID 135223999
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139700471
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid
CID 90833962
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate (CID 67928505) is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](C(O)[C@H]2O[C@H](F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate?
The InChIKey is FKYPTAJLWTWHPO-TZVAZYOZSA-N. The full InChI is InChI=1S/C26H35FO17/c1-9(28)36-8-16-18(37-10(2)29)21(38-11(3)30)22(39-12(4)31)19(43-16)17(35)20-23(40-13(5)32)24(41-14(6)33)25(26(27)44-20)42-15(7)34/h16-26,35H,8H2,1-7H3/t16-,17?,18-,19+,20-,21+,22+,23-,24+,25-,26+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate has a molecular weight of 638.55 g/mol, XLogP of -1.04, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 67928505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).