[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate

C18H20BrN3O7S — CID 122468115

IUPAC[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2cccc(Br)c2)C(OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C18H20BrN3O7S/c1-9(23)26-8-14-16(27-10(2)24)15(21-22-20)17(28-11(3)25)18(29-14)30-13-6-4-5-12(19)7-13/h4-7,14-18H,8H2,1-3H3/t14?,15-,16-,17?,18+/m0/s1
InChIKeyHGGWPGFDIJSOHT-HBWZYELFSA-N
MW502.34 g/mol
LogP3.37
Rot. Bonds7

About [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate

[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 122468115) has the molecular formula C18H20BrN3O7S and a molecular weight of 502.34 g/mol. Its IUPAC name is [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate
PubChem CID122468115
Molecular FormulaC18H20BrN3O7S
Molecular Weight502.34 g/mol
Exact Mass501.02
IUPAC Name[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2cccc(Br)c2)C(OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C18H20BrN3O7S/c1-9(23)26-8-14-16(27-10(2)24)15(21-22-20)17(28-11(3)25)18(29-14)30-13-6-4-5-12(19)7-13/h4-7,14-18H,8H2,1-3H3/t14?,15-,16-,17?,18+/m0/s1
InChIKeyHGGWPGFDIJSOHT-HBWZYELFSA-N
XLogP3.37
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.34
LogP ≤ 53.37
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 [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate (CID 122468115) is [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2cccc(Br)c2)C(OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate?
The InChIKey is HGGWPGFDIJSOHT-HBWZYELFSA-N. The full InChI is InChI=1S/C18H20BrN3O7S/c1-9(23)26-8-14-16(27-10(2)24)15(21-22-20)17(28-11(3)25)18(29-14)30-13-6-4-5-12(19)7-13/h4-7,14-18H,8H2,1-3H3/t14?,15-,16-,17?,18+/m0/s1.
What are the key properties of [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate?
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 502.34 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3-bromophenyl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 122468115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).