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

C26H23N3O5S — CID 90050362

IUPAC[(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILES[N-]=[N+]=N[C@H]1C(OC(=O)c2ccccc2)[C@@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1
InChIInChI=1S/C26H23N3O5S/c27-29-28-21-23(33-24(30)17-10-4-1-5-11-17)22-20(32-26(21)35-19-14-8-3-9-15-19)16-31-25(34-22)18-12-6-2-7-13-18/h1-15,20-23,25-26H,16H2/t20?,21-,22+,23?,25?,26-/m0/s1
InChIKeyJNNVTQCCFRVRRA-DPCMRECBSA-N
MW489.55 g/mol
LogP5.52
Rot. Bonds6

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

[(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (PubChem CID 90050362) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is [(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.

Molecular Properties

Compound Name[(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
PubChem CID90050362
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name[(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILES[N-]=[N+]=N[C@H]1C(OC(=O)c2ccccc2)[C@@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1
InChIInChI=1S/C26H23N3O5S/c27-29-28-21-23(33-24(30)17-10-4-1-5-11-17)22-20(32-26(21)35-19-14-8-3-9-15-19)16-31-25(34-22)18-12-6-2-7-13-18/h1-15,20-23,25-26H,16H2/t20?,21-,22+,23?,25?,26-/m0/s1
InChIKeyJNNVTQCCFRVRRA-DPCMRECBSA-N
XLogP5.52
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The IUPAC name of [(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (CID 90050362) is [(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.
What is the SMILES notation for [(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The canonical SMILES for [(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is [N-]=[N+]=N[C@H]1C(OC(=O)c2ccccc2)[C@@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1.
What is the InChIKey of [(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The InChIKey is JNNVTQCCFRVRRA-DPCMRECBSA-N. The full InChI is InChI=1S/C26H23N3O5S/c27-29-28-21-23(33-24(30)17-10-4-1-5-11-17)22-20(32-26(21)35-19-14-8-3-9-15-19)16-31-25(34-22)18-12-6-2-7-13-18/h1-15,20-23,25-26H,16H2/t20?,21-,22+,23?,25?,26-/m0/s1.
What are the key properties of [(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
[(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate has a molecular weight of 489.55 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is sourced from PubChem (CID 90050362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).