[(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate

C20H20N4O7 — CID 177404156

IUPAC[(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate
SMILES[N-]=[N+]=N[C@H]1[C@H](O[N+](=O)[O-])O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H20N4O7/c21-23-22-16-18(27-11-13-7-3-1-4-8-13)17-15(29-20(16)31-24(25)26)12-28-19(30-17)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2/t15-,16-,17-,18-,19?,20+/m1/s1
InChIKeyUPFVRROPWCSDPW-NPKOBNKKSA-N
MW428.40 g/mol
LogP3.30
Rot. Bonds7

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

[(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate (PubChem CID 177404156) has the molecular formula C20H20N4O7 and a molecular weight of 428.40 g/mol. Its IUPAC name is [(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate.

Molecular Properties

Compound Name[(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate
PubChem CID177404156
Molecular FormulaC20H20N4O7
Molecular Weight428.40 g/mol
Exact Mass428.13
IUPAC Name[(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate
SMILES[N-]=[N+]=N[C@H]1[C@H](O[N+](=O)[O-])O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H20N4O7/c21-23-22-16-18(27-11-13-7-3-1-4-8-13)17-15(29-20(16)31-24(25)26)12-28-19(30-17)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2/t15-,16-,17-,18-,19?,20+/m1/s1
InChIKeyUPFVRROPWCSDPW-NPKOBNKKSA-N
XLogP3.30
TPSA138.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate with MolForge

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Related Compounds

(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
(2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11456460
(6S,8S,8aR)-7-azido-6-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 174181018
[(2R,3R,4S,5R,6S)-2-[[(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 102371933
benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate
CID 162407514
(2R,3S,4S,5R)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-6-[2-(4-nitrophenyl)ethoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)oxolan-3-ol
CID 10748208
(2R,4aS,6S,7S,8R,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 124552800
(1R,4R,6R,7S,8S)-8-[[(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one
CID 11147102
(2S,4aR,6S,7R,8S,8aS)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97045413
(2R,4aS,6R,7R,8S,8aR)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71776412
methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate
CID 101119847
[(2R,4aR,6R,7R,8R,8aS)-7-azido-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
CID 11364976

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate?
The IUPAC name of [(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate (CID 177404156) is [(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate.
What is the SMILES notation for [(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate?
The canonical SMILES for [(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate is [N-]=[N+]=N[C@H]1[C@H](O[N+](=O)[O-])O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1.
What is the InChIKey of [(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate?
The InChIKey is UPFVRROPWCSDPW-NPKOBNKKSA-N. The full InChI is InChI=1S/C20H20N4O7/c21-23-22-16-18(27-11-13-7-3-1-4-8-13)17-15(29-20(16)31-24(25)26)12-28-19(30-17)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2/t15-,16-,17-,18-,19?,20+/m1/s1.
What are the key properties of [(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate?
[(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate has a molecular weight of 428.40 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate is sourced from PubChem (CID 177404156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).