(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

C15H19N3O6 — CID 101265719

IUPAC(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
SMILESCOc1ccc([C@H]2OC[C@H]3O[C@H](OC)[C@H](N=[N+]=[N-])[C@@H](O)[C@H]3O2)cc1
InChIInChI=1S/C15H19N3O6/c1-20-9-5-3-8(4-6-9)14-22-7-10-13(24-14)12(19)11(17-18-16)15(21-2)23-10/h3-6,10-15,19H,7H2,1-2H3/t10-,11-,12-,13+,14+,15+/m1/s1
InChIKeyRBEYVQPAZVAAFN-JNWWKETESA-N
MW337.33 g/mol
LogP1.52
Rot. Bonds4

About (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

(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 (PubChem CID 101265719) has the molecular formula C15H19N3O6 and a molecular weight of 337.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101265719
Molecular FormulaC15H19N3O6
Molecular Weight337.33 g/mol
Exact Mass337.13
IUPAC Name(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
SMILESCOc1ccc([C@H]2OC[C@H]3O[C@H](OC)[C@H](N=[N+]=[N-])[C@@H](O)[C@H]3O2)cc1
InChIInChI=1S/C15H19N3O6/c1-20-9-5-3-8(4-6-9)14-22-7-10-13(24-14)12(19)11(17-18-16)15(21-2)23-10/h3-6,10-15,19H,7H2,1-2H3/t10-,11-,12-,13+,14+,15+/m1/s1
InChIKeyRBEYVQPAZVAAFN-JNWWKETESA-N
XLogP1.52
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.52
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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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
(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,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
[(4aR,6R,7R,8S,8aR)-6-[[(4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(2,2-dimethylpropanoyloxy)-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
CID 101061108
[(2R,4aR,6R,7R,8S,8aR)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(2,2-dimethylpropanoyloxy)-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
CID 11331685
(4aR,6R,7R,8R,8aS)-7-azido-2-(4-methoxyphenyl)-6-[(1S,2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(naphthalen-2-ylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 132529017
(4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 46844679
(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,8S,8aS)-6-methoxy-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 10812626
(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
N-[(6R,8aR)-8-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 163285644

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2OC[C@H]3O[C@H](OC)[C@H](N=[N+]=[N-])[C@@H](O)[C@H]3O2)cc1.
What is the InChIKey of (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?
The InChIKey is RBEYVQPAZVAAFN-JNWWKETESA-N. The full InChI is InChI=1S/C15H19N3O6/c1-20-9-5-3-8(4-6-9)14-22-7-10-13(24-14)12(19)11(17-18-16)15(21-2)23-10/h3-6,10-15,19H,7H2,1-2H3/t10-,11-,12-,13+,14+,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 337.33 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101265719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).