[(3R,6R)-3,5-diacetyloxy-6-sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate

C19H20F3NO8S — CID 145128884

IUPAC[(3R,6R)-3,5-diacetyloxy-6-sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](S)C(OC(C)=O)C(NC(=O)c2cc(F)c(F)c(F)c2)[C@H]1OC(C)=O
InChIInChI=1S/C19H20F3NO8S/c1-7(24)28-6-13-16(29-8(2)25)15(17(19(32)31-13)30-9(3)26)23-18(27)10-4-11(20)14(22)12(21)5-10/h4-5,13,15-17,19,32H,6H2,1-3H3,(H,23,27)/t13?,15?,16-,17?,19+/m0/s1
InChIKeyAAQOAXXLFZEPGR-UKXUOAQXSA-N
MW479.43 g/mol
LogP1.28
Rot. Bonds6

About [(3R,6R)-3,5-diacetyloxy-6-sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate

[(3R,6R)-3,5-diacetyloxy-6-sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate (PubChem CID 145128884) has the molecular formula C19H20F3NO8S and a molecular weight of 479.43 g/mol. Its IUPAC name is [(3R,6R)-3,5-diacetyloxy-6-sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3,5-diacetyloxy-6-sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate
PubChem CID145128884
Molecular FormulaC19H20F3NO8S
Molecular Weight479.43 g/mol
Exact Mass479.09
IUPAC Name[(3R,6R)-3,5-diacetyloxy-6-sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](S)C(OC(C)=O)C(NC(=O)c2cc(F)c(F)c(F)c2)[C@H]1OC(C)=O
InChIInChI=1S/C19H20F3NO8S/c1-7(24)28-6-13-16(29-8(2)25)15(17(19(32)31-13)30-9(3)26)23-18(27)10-4-11(20)14(22)12(21)5-10/h4-5,13,15-17,19,32H,6H2,1-3H3,(H,23,27)/t13?,15?,16-,17?,19+/m0/s1
InChIKeyAAQOAXXLFZEPGR-UKXUOAQXSA-N
XLogP1.28
TPSA117.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 155433507
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 129421492
[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250
[(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 90842487
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 11068499
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 11100577
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 87541105
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 124584757
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(2R,3S,4R,5R,6S)-3,5-diacetyloxy-6-bromo-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 88773994
[(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 118890995

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,5-diacetyloxy-6-sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3,5-diacetyloxy-6-sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate (CID 145128884) is [(3R,6R)-3,5-diacetyloxy-6-sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3,5-diacetyloxy-6-sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3,5-diacetyloxy-6-sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](S)C(OC(C)=O)C(NC(=O)c2cc(F)c(F)c(F)c2)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6R)-3,5-diacetyloxy-6-sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is AAQOAXXLFZEPGR-UKXUOAQXSA-N. The full InChI is InChI=1S/C19H20F3NO8S/c1-7(24)28-6-13-16(29-8(2)25)15(17(19(32)31-13)30-9(3)26)23-18(27)10-4-11(20)14(22)12(21)5-10/h4-5,13,15-17,19,32H,6H2,1-3H3,(H,23,27)/t13?,15?,16-,17?,19+/m0/s1.
What are the key properties of [(3R,6R)-3,5-diacetyloxy-6-sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate?
[(3R,6R)-3,5-diacetyloxy-6-sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 479.43 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3,5-diacetyloxy-6-sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 145128884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).