[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate

C16H19F3O11S — CID 101465001

IUPAC[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
SMILESC#CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H19F3O11S/c1-5-6-25-15-14(30-31(23,24)16(17,18)19)13(28-10(4)22)12(27-9(3)21)11(29-15)7-26-8(2)20/h1,11-15H,6-7H2,2-4H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyGBCCDWOENWHWLH-NIFZNCRKSA-N
MW476.38 g/mol
LogP0.02
Rot. Bonds8

About [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate (PubChem CID 101465001) has the molecular formula C16H19F3O11S and a molecular weight of 476.38 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
PubChem CID101465001
Molecular FormulaC16H19F3O11S
Molecular Weight476.38 g/mol
Exact Mass476.06
IUPAC Name[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
SMILESC#CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H19F3O11S/c1-5-6-25-15-14(30-31(23,24)16(17,18)19)13(28-10(4)22)12(27-9(3)21)11(29-15)7-26-8(2)20/h1,11-15H,6-7H2,2-4H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyGBCCDWOENWHWLH-NIFZNCRKSA-N
XLogP0.02
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate
CID 147794309
[(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid
CID 162197672
[(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
CID 16663872
[4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134865251
(4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate
CID 134186031
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 170905630
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexa-2,4-diynoxy]oxan-2-yl]methyl acetate
CID 101035560
(3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate
CID 72821497
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate
CID 102362931
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24745387

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate (CID 101465001) is [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate is C#CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate?
The InChIKey is GBCCDWOENWHWLH-NIFZNCRKSA-N. The full InChI is InChI=1S/C16H19F3O11S/c1-5-6-25-15-14(30-31(23,24)16(17,18)19)13(28-10(4)22)12(27-9(3)21)11(29-15)7-26-8(2)20/h1,11-15H,6-7H2,2-4H3/t11-,12-,13+,14+,15-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate has a molecular weight of 476.38 g/mol, XLogP of 0.02, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 101465001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).