N-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C15H18N4O5 — CID 11936547

IUPACN-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C15H18N4O5/c1-8(20)17-11-12(21)13-10(23-14(11)18-19-16)7-22-15(24-13)9-5-3-2-4-6-9/h2-6,10-15,21H,7H2,1H3,(H,17,20)/t10-,11-,12+,13+,14+,15+/m1/s1
InChIKeyPEVZMZIOLKXJNJ-UMBPPFEGSA-N
MW334.33 g/mol
LogP1.00
Rot. Bonds3

About N-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 11936547) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is N-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID11936547
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC NameN-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C15H18N4O5/c1-8(20)17-11-12(21)13-10(23-14(11)18-19-16)7-22-15(24-13)9-5-3-2-4-6-9/h2-6,10-15,21H,7H2,1H3,(H,17,20)/t10-,11-,12+,13+,14+,15+/m1/s1
InChIKeyPEVZMZIOLKXJNJ-UMBPPFEGSA-N
XLogP1.00
TPSA125.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.00
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(2S,4aR,6S,7S,8R,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 40712157
N-[(2S,4aR,6S,7S,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11936548
7-amino-6-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 59773142
N-[(6R,7S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 45039740
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11174707
N-[6-azido-8-(cyclohexa-2,4-dien-1-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 171035568
N-[(2S,4aR,6S,7S,8S,8aR)-8-hydroxy-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7223160
N-(8-hydroxy-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 4914413
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11924200
methyl (6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 164848593
(2S,4aR,7R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 156682889
(2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 138516573

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The IUPAC name of N-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 11936547) is N-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.
What is the SMILES notation for N-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The canonical SMILES for N-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CC(=O)N[C@@H]1[C@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H]1N=[N+]=[N-].
What is the InChIKey of N-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is PEVZMZIOLKXJNJ-UMBPPFEGSA-N. The full InChI is InChI=1S/C15H18N4O5/c1-8(20)17-11-12(21)13-10(23-14(11)18-19-16)7-22-15(24-13)9-5-3-2-4-6-9/h2-6,10-15,21H,7H2,1H3,(H,17,20)/t10-,11-,12+,13+,14+,15+/m1/s1.
What are the key properties of N-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 334.33 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 11936547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).