(2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile

C21H19IN4O4S — CID 16742246

IUPAC(2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile
SMILESN#C[C@@]1(Cc2ccccc2I)OC[C@H]2O[C@H](Sc3ccccc3)[C@@H](O)[C@@H](N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C21H19IN4O4S/c22-15-9-5-4-6-13(15)10-21(12-23)28-11-16-19(30-21)17(25-26-24)18(27)20(29-16)31-14-7-2-1-3-8-14/h1-9,16-20,27H,10-11H2/t16-,17-,18+,19-,20-,21+/m1/s1
InChIKeyNLESENBCZXBXNC-RZTRGMPVSA-N
MW550.38 g/mol
LogP4.03
Rot. Bonds5

About (2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile

(2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile (PubChem CID 16742246) has the molecular formula C21H19IN4O4S and a molecular weight of 550.38 g/mol. Its IUPAC name is (2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile
PubChem CID16742246
Molecular FormulaC21H19IN4O4S
Molecular Weight550.38 g/mol
Exact Mass550.02
IUPAC Name(2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile
SMILESN#C[C@@]1(Cc2ccccc2I)OC[C@H]2O[C@H](Sc3ccccc3)[C@@H](O)[C@@H](N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C21H19IN4O4S/c22-15-9-5-4-6-13(15)10-21(12-23)28-11-16-19(30-21)17(25-26-24)18(27)20(29-16)31-14-7-2-1-3-8-14/h1-9,16-20,27H,10-11H2/t16-,17-,18+,19-,20-,21+/m1/s1
InChIKeyNLESENBCZXBXNC-RZTRGMPVSA-N
XLogP4.03
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile?
The IUPAC name of (2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile (CID 16742246) is (2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile.
What is the SMILES notation for (2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile?
The canonical SMILES for (2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile is N#C[C@@]1(Cc2ccccc2I)OC[C@H]2O[C@H](Sc3ccccc3)[C@@H](O)[C@@H](N=[N+]=[N-])[C@@H]2O1.
What is the InChIKey of (2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile?
The InChIKey is NLESENBCZXBXNC-RZTRGMPVSA-N. The full InChI is InChI=1S/C21H19IN4O4S/c22-15-9-5-4-6-13(15)10-21(12-23)28-11-16-19(30-21)17(25-26-24)18(27)20(29-16)31-14-7-2-1-3-8-14/h1-9,16-20,27H,10-11H2/t16-,17-,18+,19-,20-,21+/m1/s1.
What are the key properties of (2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile?
(2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile has a molecular weight of 550.38 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile is sourced from PubChem (CID 16742246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).