[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-azido-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate

C19H23N3O11S — CID 175549158

IUPAC[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-azido-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@](O)(N=[N+]=[N-])[C@@H]1OC(C)=O
InChIInChI=1S/C19H23N3O11S/c1-10-5-7-14(8-6-10)34(27,28)29-9-15-16(30-11(2)23)17(31-12(3)24)18(32-13(4)25)19(26,33-15)21-22-20/h5-8,15-18,26H,9H2,1-4H3/t15-,16-,17+,18-,19+/m1/s1
InChIKeyOLWIZBAXDUOXMK-FQBWVUSXSA-N
MW501.47 g/mol
LogP0.85
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-azido-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-azido-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (PubChem CID 175549158) has the molecular formula C19H23N3O11S and a molecular weight of 501.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-azido-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-azido-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
PubChem CID175549158
Molecular FormulaC19H23N3O11S
Molecular Weight501.47 g/mol
Exact Mass501.11
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-azido-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@](O)(N=[N+]=[N-])[C@@H]1OC(C)=O
InChIInChI=1S/C19H23N3O11S/c1-10-5-7-14(8-6-10)34(27,28)29-9-15-16(30-11(2)23)17(31-12(3)24)18(32-13(4)25)19(26,33-15)21-22-20/h5-8,15-18,26H,9H2,1-4H3/t15-,16-,17+,18-,19+/m1/s1
InChIKeyOLWIZBAXDUOXMK-FQBWVUSXSA-N
XLogP0.85
TPSA200.49 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 118692377
[(2R,3R,4R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 18346191
[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 171127022
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 171122552
[(3R,4S,5R)-4,5-diacetyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45050214
[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842595
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842596
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102010609
[(2R,3R,4R,5S,6R)-4,5-diacetyl-6-bromo-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45257778
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-azido-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-azido-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (CID 175549158) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-azido-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-azido-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-azido-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@](O)(N=[N+]=[N-])[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-azido-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The InChIKey is OLWIZBAXDUOXMK-FQBWVUSXSA-N. The full InChI is InChI=1S/C19H23N3O11S/c1-10-5-7-14(8-6-10)34(27,28)29-9-15-16(30-11(2)23)17(31-12(3)24)18(32-13(4)25)19(26,33-15)21-22-20/h5-8,15-18,26H,9H2,1-4H3/t15-,16-,17+,18-,19+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-azido-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-azido-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate has a molecular weight of 501.47 g/mol, XLogP of 0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-azido-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 175549158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).