[4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate

C20H21F3O12S — CID 89334125

IUPAC[4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)C(OC(C)=O)C(OC(C)=O)C1OC=O
InChIInChI=1S/C20H21F3O12S/c1-10(25)30-8-15-17(31-9-24)19(33-12(3)27)18(32-11(2)26)16(34-15)13-5-4-6-14(7-13)35-36(28,29)20(21,22)23/h4-7,9,15-19H,8H2,1-3H3
InChIKeyMPSIWDMKWFKWPR-UHFFFAOYSA-N
MW542.44 g/mol
LogP1.32
Rot. Bonds9

About [4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate

[4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate (PubChem CID 89334125) has the molecular formula C20H21F3O12S and a molecular weight of 542.44 g/mol. Its IUPAC name is [4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate
PubChem CID89334125
Molecular FormulaC20H21F3O12S
Molecular Weight542.44 g/mol
Exact Mass542.07
IUPAC Name[4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)C(OC(C)=O)C(OC(C)=O)C1OC=O
InChIInChI=1S/C20H21F3O12S/c1-10(25)30-8-15-17(31-9-24)19(33-12(3)27)18(32-11(2)26)16(34-15)13-5-4-6-14(7-13)35-36(28,29)20(21,22)23/h4-7,9,15-19H,8H2,1-3H3
InChIKeyMPSIWDMKWFKWPR-UHFFFAOYSA-N
XLogP1.32
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 59426717
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 86729316
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3R,5S,6S)-3,5-diacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]-4-(1-hydroxyethoxy)oxan-2-yl]methyl acetate
CID 162583798
[(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 86697588
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate
CID 118312027
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate
CID 154026413
[4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate
CID 123359913
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate
CID 86697600
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
[(2R,3R,4R,5R,6R)-3-acetyloxy-6-[3-(4-fluorophenoxy)phenyl]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 86697589
4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium
CID 101272024

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate (CID 89334125) is [4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)C(OC(C)=O)C(OC(C)=O)C1OC=O.
What is the InChIKey of [4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate?
The InChIKey is MPSIWDMKWFKWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O12S/c1-10(25)30-8-15-17(31-9-24)19(33-12(3)27)18(32-11(2)26)16(34-15)13-5-4-6-14(7-13)35-36(28,29)20(21,22)23/h4-7,9,15-19H,8H2,1-3H3.
What are the key properties of [4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate?
[4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate has a molecular weight of 542.44 g/mol, XLogP of 1.32, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 89334125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).