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

C15H19N3O5 — CID 125028626

IUPAC(2S,4aR,6R,7S,8S,8aS)-7-azido-2-benzyl-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCO[C@@H]1O[C@@H]2CO[C@H](Cc3ccccc3)O[C@H]2[C@@H](O)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C15H19N3O5/c1-20-15-12(17-18-16)13(19)14-10(22-15)8-21-11(23-14)7-9-5-3-2-4-6-9/h2-6,10-15,19H,7-8H2,1H3/t10-,11+,12+,13+,14-,15-/m1/s1
InChIKeyKWOXEJHAXNWXHX-MNQBEEPXSA-N
MW321.33 g/mol
LogP1.38
Rot. Bonds4

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

(2S,4aR,6R,7S,8S,8aS)-7-azido-2-benzyl-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 125028626) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2S,4aR,6R,7S,8S,8aS)-7-azido-2-benzyl-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(2S,4aR,6R,7S,8S,8aS)-7-azido-2-benzyl-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID125028626
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(2S,4aR,6R,7S,8S,8aS)-7-azido-2-benzyl-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCO[C@@H]1O[C@@H]2CO[C@H](Cc3ccccc3)O[C@H]2[C@@H](O)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C15H19N3O5/c1-20-15-12(17-18-16)13(19)14-10(22-15)8-21-11(23-14)7-9-5-3-2-4-6-9/h2-6,10-15,19H,7-8H2,1H3/t10-,11+,12+,13+,14-,15-/m1/s1
InChIKeyKWOXEJHAXNWXHX-MNQBEEPXSA-N
XLogP1.38
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.38
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 (2S,4aR,6R,7S,8S,8aS)-7-azido-2-benzyl-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol with MolForge

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Related Compounds

(2S,4aR,6S,7S,8S,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 100900575
(6R,7R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58097823
7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 59842213
(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 101265719
(2R,4aR,6S,7R,8S,8aS)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11702261
(2S,4aR,6R,7R,8S,8aR)-7-azido-6-methoxy-2-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 124837440
(2S,4aR,6R,7S,8R,8aR)-7-azido-6-methoxy-2-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 124837438
(6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134831994
(8S,8aR)-8-azido-6,7-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163940730
(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 22883719
(6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 91440035
(2R,3S,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918421

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6R,7S,8S,8aS)-7-azido-2-benzyl-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (2S,4aR,6R,7S,8S,8aS)-7-azido-2-benzyl-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 125028626) is (2S,4aR,6R,7S,8S,8aS)-7-azido-2-benzyl-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (2S,4aR,6R,7S,8S,8aS)-7-azido-2-benzyl-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (2S,4aR,6R,7S,8S,8aS)-7-azido-2-benzyl-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is CO[C@@H]1O[C@@H]2CO[C@H](Cc3ccccc3)O[C@H]2[C@@H](O)[C@@H]1N=[N+]=[N-].
What is the InChIKey of (2S,4aR,6R,7S,8S,8aS)-7-azido-2-benzyl-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is KWOXEJHAXNWXHX-MNQBEEPXSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-20-15-12(17-18-16)13(19)14-10(22-15)8-21-11(23-14)7-9-5-3-2-4-6-9/h2-6,10-15,19H,7-8H2,1H3/t10-,11+,12+,13+,14-,15-/m1/s1.
What are the key properties of (2S,4aR,6R,7S,8S,8aS)-7-azido-2-benzyl-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(2S,4aR,6R,7S,8S,8aS)-7-azido-2-benzyl-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 321.33 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6R,7S,8S,8aS)-7-azido-2-benzyl-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 125028626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).