[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

C27H34F3NO13S — CID 122378864

IUPAC[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2Sc2ccc(C)cc2)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H34F3NO13S/c1-11-5-7-15(8-6-11)45-25-23(20(37)19(36)16(9-32)43-25)44-24-18(31-26(38)27(28,29)30)22(41-14(4)35)21(40-13(3)34)17(42-24)10-39-12(2)33/h5-8,16-25,32,36-37H,9-10H2,1-4H3,(H,31,38)/t16-,17-,18-,19-,20+,21-,22-,23+,24+,25-/m1/s1
InChIKeyWGQIHJTVZQEDPJ-VYNXUQLLSA-N
MW669.62 g/mol
LogP0.11
Rot. Bonds10

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 122378864) has the molecular formula C27H34F3NO13S and a molecular weight of 669.62 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID122378864
Molecular FormulaC27H34F3NO13S
Molecular Weight669.62 g/mol
Exact Mass669.17
IUPAC Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2Sc2ccc(C)cc2)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H34F3NO13S/c1-11-5-7-15(8-6-11)45-25-23(20(37)19(36)16(9-32)43-25)44-24-18(31-26(38)27(28,29)30)22(41-14(4)35)21(40-13(3)34)17(42-24)10-39-12(2)33/h5-8,16-25,32,36-37H,9-10H2,1-4H3,(H,31,38)/t16-,17-,18-,19-,20+,21-,22-,23+,24+,25-/m1/s1
InChIKeyWGQIHJTVZQEDPJ-VYNXUQLLSA-N
XLogP0.11
TPSA196.38 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.62
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 122378864) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2Sc2ccc(C)cc2)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is WGQIHJTVZQEDPJ-VYNXUQLLSA-N. The full InChI is InChI=1S/C27H34F3NO13S/c1-11-5-7-15(8-6-11)45-25-23(20(37)19(36)16(9-32)43-25)44-24-18(31-26(38)27(28,29)30)22(41-14(4)35)21(40-13(3)34)17(42-24)10-39-12(2)33/h5-8,16-25,32,36-37H,9-10H2,1-4H3,(H,31,38)/t16-,17-,18-,19-,20+,21-,22-,23+,24+,25-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 669.62 g/mol, XLogP of 0.11, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 122378864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).