(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C19H19N3O4S — CID 11383569

IUPAC(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILES[N-]=[N+]=N[C@H]1[C@@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H]1Sc1ccccc1
InChIInChI=1S/C19H19N3O4S/c20-22-21-15-16(23)17-14(25-19(15)27-13-9-5-2-6-10-13)11-24-18(26-17)12-7-3-1-4-8-12/h1-10,14-19,23H,11H2/t14-,15+,16-,17-,18-,19-/m1/s1
InChIKeyHQUROUFKKPKZML-RWLNFDPSSA-N
MW385.45 g/mol
LogP3.66
Rot. Bonds4

About (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 11383569) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID11383569
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILES[N-]=[N+]=N[C@H]1[C@@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H]1Sc1ccccc1
InChIInChI=1S/C19H19N3O4S/c20-22-21-15-16(23)17-14(25-19(15)27-13-9-5-2-6-10-13)11-24-18(26-17)12-7-3-1-4-8-12/h1-10,14-19,23H,11H2/t14-,15+,16-,17-,18-,19-/m1/s1
InChIKeyHQUROUFKKPKZML-RWLNFDPSSA-N
XLogP3.66
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.66
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 11383569) is (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is [N-]=[N+]=N[C@H]1[C@@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H]1Sc1ccccc1.
What is the InChIKey of (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is HQUROUFKKPKZML-RWLNFDPSSA-N. The full InChI is InChI=1S/C19H19N3O4S/c20-22-21-15-16(23)17-14(25-19(15)27-13-9-5-2-6-10-13)11-24-18(26-17)12-7-3-1-4-8-12/h1-10,14-19,23H,11H2/t14-,15+,16-,17-,18-,19-/m1/s1.
What are the key properties of (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 385.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 11383569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).