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

C20H21N3O4S — CID 15907533

IUPAC(4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCc1ccc(S[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](O)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C20H21N3O4S/c1-12-7-9-14(10-8-12)28-20-16(22-23-21)17(24)18-15(26-20)11-25-19(27-18)13-5-3-2-4-6-13/h2-10,15-20,24H,11H2,1H3/t15-,16-,17-,18+,19?,20+/m1/s1
InChIKeyKWGFGQJMVZPJCI-AKDAEUIJSA-N
MW399.47 g/mol
LogP3.97
Rot. Bonds4

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

(4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 15907533) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID15907533
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCc1ccc(S[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](O)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C20H21N3O4S/c1-12-7-9-14(10-8-12)28-20-16(22-23-21)17(24)18-15(26-20)11-25-19(27-18)13-5-3-2-4-6-13/h2-10,15-20,24H,11H2,1H3/t15-,16-,17-,18+,19?,20+/m1/s1
InChIKeyKWGFGQJMVZPJCI-AKDAEUIJSA-N
XLogP3.97
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.97
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,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 15907533) is (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is Cc1ccc(S[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](O)[C@H]2N=[N+]=[N-])cc1.
What is the InChIKey of (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is KWGFGQJMVZPJCI-AKDAEUIJSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12-7-9-14(10-8-12)28-20-16(22-23-21)17(24)18-15(26-20)11-25-19(27-18)13-5-3-2-4-6-13/h2-10,15-20,24H,11H2,1H3/t15-,16-,17-,18+,19?,20+/m1/s1.
What are the key properties of (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 399.47 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 15907533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).