[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(azidomethyl)-6-phenylsulfanyloxan-3-yl] acetate

C18H21N3O7S — CID 10788399

IUPAC[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(azidomethyl)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C18H21N3O7S/c1-10(22)25-15-14(9-20-21-19)28-18(29-13-7-5-4-6-8-13)17(27-12(3)24)16(15)26-11(2)23/h4-8,14-18H,9H2,1-3H3/t14-,15-,16+,17-,18+/m1/s1
InChIKeyFDIZRSPEIWRMOX-SFFUCWETSA-N
MW423.45 g/mol
LogP2.61
Rot. Bonds7

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(azidomethyl)-6-phenylsulfanyloxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(azidomethyl)-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 10788399) has the molecular formula C18H21N3O7S and a molecular weight of 423.45 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(azidomethyl)-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(azidomethyl)-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID10788399
Molecular FormulaC18H21N3O7S
Molecular Weight423.45 g/mol
Exact Mass423.11
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(azidomethyl)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C18H21N3O7S/c1-10(22)25-15-14(9-20-21-19)28-18(29-13-7-5-4-6-8-13)17(27-12(3)24)16(15)26-11(2)23/h4-8,14-18H,9H2,1-3H3/t14-,15-,16+,17-,18+/m1/s1
InChIKeyFDIZRSPEIWRMOX-SFFUCWETSA-N
XLogP2.61
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(azidomethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(azidomethyl)-6-phenylsulfanyloxan-3-yl] acetate (CID 10788399) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(azidomethyl)-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(azidomethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(azidomethyl)-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(azidomethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is FDIZRSPEIWRMOX-SFFUCWETSA-N. The full InChI is InChI=1S/C18H21N3O7S/c1-10(22)25-15-14(9-20-21-19)28-18(29-13-7-5-4-6-8-13)17(27-12(3)24)16(15)26-11(2)23/h4-8,14-18H,9H2,1-3H3/t14-,15-,16+,17-,18+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(azidomethyl)-6-phenylsulfanyloxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(azidomethyl)-6-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 423.45 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(azidomethyl)-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 10788399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).