[(2S,3R,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate

C20H23NO11S2 — CID 54546858

IUPAC[(2S,3R,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate
SMILESCC(=O)[C@@]1(O)[C@@H](C(=O)C(C)O)O[C@](O)(N=C=S)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@]1(O)C(C)=O
InChIInChI=1S/C20H23NO11S2/c1-10-5-7-14(8-6-10)34(29,30)32-17-19(27,13(4)24)18(26,12(3)23)16(15(25)11(2)22)31-20(17,28)21-9-33/h5-8,11,16-17,22,26-28H,1-4H3/t11?,16-,17-,18-,19-,20+/m1/s1
InChIKeyZHCXHJPPQCVMLR-XFOYIRBOSA-N
MW517.53 g/mol
LogP-1.19
Rot. Bonds8

About [(2S,3R,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate

[(2S,3R,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate (PubChem CID 54546858) has the molecular formula C20H23NO11S2 and a molecular weight of 517.53 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate
PubChem CID54546858
Molecular FormulaC20H23NO11S2
Molecular Weight517.53 g/mol
Exact Mass517.07
IUPAC Name[(2S,3R,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate
SMILESCC(=O)[C@@]1(O)[C@@H](C(=O)C(C)O)O[C@](O)(N=C=S)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@]1(O)C(C)=O
InChIInChI=1S/C20H23NO11S2/c1-10-5-7-14(8-6-10)34(29,30)32-17-19(27,13(4)24)18(26,12(3)23)16(15(25)11(2)22)31-20(17,28)21-9-33/h5-8,11,16-17,22,26-28H,1-4H3/t11?,16-,17-,18-,19-,20+/m1/s1
InChIKeyZHCXHJPPQCVMLR-XFOYIRBOSA-N
XLogP-1.19
TPSA197.09 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

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bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
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[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
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[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 100980047
[(1S,2S,4R,5S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 169440829
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
[(3aR,6S,7S,7aR)-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate
CID 54316744
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
1,1-dichloro-N-[(4-methylphenyl)sulfonylmethyl]propan-2-imine
CID 163521583
[(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 19181334

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate (CID 54546858) is [(2S,3R,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate is CC(=O)[C@@]1(O)[C@@H](C(=O)C(C)O)O[C@](O)(N=C=S)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@]1(O)C(C)=O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is ZHCXHJPPQCVMLR-XFOYIRBOSA-N. The full InChI is InChI=1S/C20H23NO11S2/c1-10-5-7-14(8-6-10)34(29,30)32-17-19(27,13(4)24)18(26,12(3)23)16(15(25)11(2)22)31-20(17,28)21-9-33/h5-8,11,16-17,22,26-28H,1-4H3/t11?,16-,17-,18-,19-,20+/m1/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate?
[(2S,3R,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 517.53 g/mol, XLogP of -1.19, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54546858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).