[(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate

C13H16F6O12S2 — CID 16663872

IUPAC[(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H16F6O12S2/c1-5(20)27-4-7-8(30-32(22,23)12(14,15)16)9(28-6(2)21)10(11(26-3)29-7)31-33(24,25)13(17,18)19/h7-11H,4H2,1-3H3/t7-,8+,9+,10-,11-/m1/s1
InChIKeyBFAABZMNAUAWEE-ZKKRXERASA-N
MW542.38 g/mol
LogP0.32
Rot. Bonds8

About [(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate (PubChem CID 16663872) has the molecular formula C13H16F6O12S2 and a molecular weight of 542.38 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
PubChem CID16663872
Molecular FormulaC13H16F6O12S2
Molecular Weight542.38 g/mol
Exact Mass542.00
IUPAC Name[(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H16F6O12S2/c1-5(20)27-4-7-8(30-32(22,23)12(14,15)16)9(28-6(2)21)10(11(26-3)29-7)31-33(24,25)13(17,18)19/h7-11H,4H2,1-3H3/t7-,8+,9+,10-,11-/m1/s1
InChIKeyBFAABZMNAUAWEE-ZKKRXERASA-N
XLogP0.32
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.38
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid
CID 162197672
[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
CID 101465001
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10416815
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10055035
[(2R,3R,4R)-4,5-diacetyloxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate;pyridine-3-carboxamide
CID 175227414

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate (CID 16663872) is [(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate is CO[C@@H]1O[C@H](COC(C)=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate?
The InChIKey is BFAABZMNAUAWEE-ZKKRXERASA-N. The full InChI is InChI=1S/C13H16F6O12S2/c1-5(20)27-4-7-8(30-32(22,23)12(14,15)16)9(28-6(2)21)10(11(26-3)29-7)31-33(24,25)13(17,18)19/h7-11H,4H2,1-3H3/t7-,8+,9+,10-,11-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate has a molecular weight of 542.38 g/mol, XLogP of 0.32, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 16663872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).