(4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C19H17BrFN3O4S — CID 175239137

IUPAC(4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILES[N-]=[N+]=N[C@@H]1[C@@H](O)[C@@H](Sc2cc(Br)ccc2F)O[C@@H]2COC(c3ccccc3)O[C@H]12
InChIInChI=1S/C19H17BrFN3O4S/c20-11-6-7-12(21)14(8-11)29-19-16(25)15(23-24-22)17-13(27-19)9-26-18(28-17)10-4-2-1-3-5-10/h1-8,13,15-19,25H,9H2/t13-,15-,16-,17+,18?,19-/m1/s1
InChIKeyIOGUKOLEUJJOQT-MSDJQAFZSA-N
MW482.33 g/mol
LogP4.56
Rot. Bonds4

About (4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 175239137) has the molecular formula C19H17BrFN3O4S and a molecular weight of 482.33 g/mol. Its IUPAC name is (4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID175239137
Molecular FormulaC19H17BrFN3O4S
Molecular Weight482.33 g/mol
Exact Mass481.01
IUPAC Name(4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILES[N-]=[N+]=N[C@@H]1[C@@H](O)[C@@H](Sc2cc(Br)ccc2F)O[C@@H]2COC(c3ccccc3)O[C@H]12
InChIInChI=1S/C19H17BrFN3O4S/c20-11-6-7-12(21)14(8-11)29-19-16(25)15(23-24-22)17-13(27-19)9-26-18(28-17)10-4-2-1-3-5-10/h1-8,13,15-19,25H,9H2/t13-,15-,16-,17+,18?,19-/m1/s1
InChIKeyIOGUKOLEUJJOQT-MSDJQAFZSA-N
XLogP4.56
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}

Analyze (4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol with MolForge

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Related Compounds

(6R,8R,8aR)-8-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 162700035
[2-[[(6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-bromophenyl]-(azetidin-1-yl)methanone
CID 162699950
(2R,4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11567191
(6R,7S,8aR)-8-azido-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 166587065
(6R,8aR)-8-azido-6-[[5-chloro-2-[hydroxy(methylamino)methyl]-3-pyridinyl]sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 174038400
(4aR,6R,7R,8R,8aR)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 15343436
(6S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 91328636
(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 132916913
(2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 138516573
(2S,4aR,7R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 156682889
(4aR,6S,7R,8R,8aR)-7-azido-6-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 91255536
(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 11277795

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 175239137) is (4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is [N-]=[N+]=N[C@@H]1[C@@H](O)[C@@H](Sc2cc(Br)ccc2F)O[C@@H]2COC(c3ccccc3)O[C@H]12.
What is the InChIKey of (4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is IOGUKOLEUJJOQT-MSDJQAFZSA-N. The full InChI is InChI=1S/C19H17BrFN3O4S/c20-11-6-7-12(21)14(8-11)29-19-16(25)15(23-24-22)17-13(27-19)9-26-18(28-17)10-4-2-1-3-5-10/h1-8,13,15-19,25H,9H2/t13-,15-,16-,17+,18?,19-/m1/s1.
What are the key properties of (4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
(4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 482.33 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 175239137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).