[(3R,6R)-3,5-diacetyloxy-4-methyl-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]methyl acetate

C20H23F3O7S — CID 145129089

IUPAC[(3R,6R)-3,5-diacetyloxy-4-methyl-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2cccc(C(F)(F)F)c2)C(OC(C)=O)C(C)[C@H]1OC(C)=O
InChIInChI=1S/C20H23F3O7S/c1-10-17(28-12(3)25)16(9-27-11(2)24)30-19(18(10)29-13(4)26)31-15-7-5-6-14(8-15)20(21,22)23/h5-8,10,16-19H,9H2,1-4H3/t10?,16?,17-,18?,19-/m1/s1
InChIKeyMNCIKCPPIZAKIJ-OHVXTMIKSA-N
MW464.46 g/mol
LogP3.59
Rot. Bonds6

About [(3R,6R)-3,5-diacetyloxy-4-methyl-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]methyl acetate

[(3R,6R)-3,5-diacetyloxy-4-methyl-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 145129089) has the molecular formula C20H23F3O7S and a molecular weight of 464.46 g/mol. Its IUPAC name is [(3R,6R)-3,5-diacetyloxy-4-methyl-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3,5-diacetyloxy-4-methyl-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]methyl acetate
PubChem CID145129089
Molecular FormulaC20H23F3O7S
Molecular Weight464.46 g/mol
Exact Mass464.11
IUPAC Name[(3R,6R)-3,5-diacetyloxy-4-methyl-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2cccc(C(F)(F)F)c2)C(OC(C)=O)C(C)[C@H]1OC(C)=O
InChIInChI=1S/C20H23F3O7S/c1-10-17(28-12(3)25)16(9-27-11(2)24)30-19(18(10)29-13(4)26)31-15-7-5-6-14(8-15)20(21,22)23/h5-8,10,16-19H,9H2,1-4H3/t10?,16?,17-,18?,19-/m1/s1
InChIKeyMNCIKCPPIZAKIJ-OHVXTMIKSA-N
XLogP3.59
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 10950254
CID 10366693
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CID 10411640
CID 10411640
CID 23236828
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CID 2728905
CID 2728905
CID 10993883
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CID 11247665
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Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,5-diacetyloxy-4-methyl-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3,5-diacetyloxy-4-methyl-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]methyl acetate (CID 145129089) is [(3R,6R)-3,5-diacetyloxy-4-methyl-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3,5-diacetyloxy-4-methyl-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3,5-diacetyloxy-4-methyl-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2cccc(C(F)(F)F)c2)C(OC(C)=O)C(C)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6R)-3,5-diacetyloxy-4-methyl-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is MNCIKCPPIZAKIJ-OHVXTMIKSA-N. The full InChI is InChI=1S/C20H23F3O7S/c1-10-17(28-12(3)25)16(9-27-11(2)24)30-19(18(10)29-13(4)26)31-15-7-5-6-14(8-15)20(21,22)23/h5-8,10,16-19H,9H2,1-4H3/t10?,16?,17-,18?,19-/m1/s1.
What are the key properties of [(3R,6R)-3,5-diacetyloxy-4-methyl-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]methyl acetate?
[(3R,6R)-3,5-diacetyloxy-4-methyl-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 464.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3,5-diacetyloxy-4-methyl-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 145129089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).