(2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide

C16H20N4O6 — CID 138516566

IUPAC(2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
SMILESCON(C)C(=O)[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2C(N=[N+]=[N-])[C@H]1O
InChIInChI=1S/C16H20N4O6/c1-20(23-2)15(22)14-12(21)11(18-19-17)13-10(25-14)8-24-16(26-13)9-6-4-3-5-7-9/h3-7,10-14,16,21H,8H2,1-2H3/t10-,11?,12-,13+,14-,16+/m1/s1
InChIKeyIAHBSMDIFLOEHS-CUKGUQRMSA-N
MW364.36 g/mol
LogP0.93
Rot. Bonds4

About (2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide

(2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide (PubChem CID 138516566) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is (2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide.

Molecular Properties

Compound Name(2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
PubChem CID138516566
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Name(2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
SMILESCON(C)C(=O)[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2C(N=[N+]=[N-])[C@H]1O
InChIInChI=1S/C16H20N4O6/c1-20(23-2)15(22)14-12(21)11(18-19-17)13-10(25-14)8-24-16(26-13)9-6-4-3-5-7-9/h3-7,10-14,16,21H,8H2,1-2H3/t10-,11?,12-,13+,14-,16+/m1/s1
InChIKeyIAHBSMDIFLOEHS-CUKGUQRMSA-N
XLogP0.93
TPSA126.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 50.93
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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,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
(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
(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,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
methyl 2-[(2S,4aR,6R,7R,7aR)-7-azido-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]acetate
CID 139066671
(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 11277795
(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 54384399
[(2R,4aR,6R,7R,8S,8aR)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 125028382
(8S,8aR)-8-azido-6,7-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163940730
(2R,4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11567191

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?
The IUPAC name of (2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide (CID 138516566) is (2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide.
What is the SMILES notation for (2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?
The canonical SMILES for (2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide is CON(C)C(=O)[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2C(N=[N+]=[N-])[C@H]1O.
What is the InChIKey of (2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?
The InChIKey is IAHBSMDIFLOEHS-CUKGUQRMSA-N. The full InChI is InChI=1S/C16H20N4O6/c1-20(23-2)15(22)14-12(21)11(18-19-17)13-10(25-14)8-24-16(26-13)9-6-4-3-5-7-9/h3-7,10-14,16,21H,8H2,1-2H3/t10-,11?,12-,13+,14-,16+/m1/s1.
What are the key properties of (2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?
(2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide has a molecular weight of 364.36 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide is sourced from PubChem (CID 138516566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).