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

C14H19N3O4P2S — CID 58097838

IUPAC(6S,7R,8aR)-7-azido-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCPPC1OCC2O[C@@H](Sc3ccccc3)[C@H](N=[N+]=[N-])C(O)[C@H]2O1
InChIInChI=1S/C14H19N3O4P2S/c1-22-23-14-19-7-9-12(21-14)11(18)10(16-17-15)13(20-9)24-8-5-3-2-4-6-8/h2-6,9-14,18,22-23H,7H2,1H3/t9?,10-,11?,12+,13+,14?/m1/s1
InChIKeyNDTRPDQJFIZOBE-AYIIYHCTSA-N
MW387.34 g/mol
LogP3.14
Rot. Bonds5

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

(6S,7R,8aR)-7-azido-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 58097838) has the molecular formula C14H19N3O4P2S and a molecular weight of 387.34 g/mol. Its IUPAC name is (6S,7R,8aR)-7-azido-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(6S,7R,8aR)-7-azido-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID58097838
Molecular FormulaC14H19N3O4P2S
Molecular Weight387.34 g/mol
Exact Mass387.06
IUPAC Name(6S,7R,8aR)-7-azido-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCPPC1OCC2O[C@@H](Sc3ccccc3)[C@H](N=[N+]=[N-])C(O)[C@H]2O1
InChIInChI=1S/C14H19N3O4P2S/c1-22-23-14-19-7-9-12(21-14)11(18)10(16-17-15)13(20-9)24-8-5-3-2-4-6-8/h2-6,9-14,18,22-23H,7H2,1H3/t9?,10-,11?,12+,13+,14?/m1/s1
InChIKeyNDTRPDQJFIZOBE-AYIIYHCTSA-N
XLogP3.14
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 53.14
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (6S,7R,8aR)-7-azido-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,8aR)-7-azido-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (6S,7R,8aR)-7-azido-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 58097838) is (6S,7R,8aR)-7-azido-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (6S,7R,8aR)-7-azido-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (6S,7R,8aR)-7-azido-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is CPPC1OCC2O[C@@H](Sc3ccccc3)[C@H](N=[N+]=[N-])C(O)[C@H]2O1.
What is the InChIKey of (6S,7R,8aR)-7-azido-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is NDTRPDQJFIZOBE-AYIIYHCTSA-N. The full InChI is InChI=1S/C14H19N3O4P2S/c1-22-23-14-19-7-9-12(21-14)11(18)10(16-17-15)13(20-9)24-8-5-3-2-4-6-8/h2-6,9-14,18,22-23H,7H2,1H3/t9?,10-,11?,12+,13+,14?/m1/s1.
What are the key properties of (6S,7R,8aR)-7-azido-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(6S,7R,8aR)-7-azido-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 387.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8aR)-7-azido-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 58097838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).