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

C15H17N3O5 — CID 139066671

IUPACmethyl 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
SMILESCOC(=O)C[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C15H17N3O5/c1-20-12(19)7-10-13(17-18-16)14-11(22-10)8-21-15(23-14)9-5-3-2-4-6-9/h2-6,10-11,13-15H,7-8H2,1H3/t10-,11-,13-,14+,15+/m1/s1
InChIKeyNVBAUTYXCQOOBR-YXRJLALLSA-N
MW319.32 g/mol
LogP2.11
Rot. Bonds4

About 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

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 (PubChem CID 139066671) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID139066671
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Namemethyl 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
SMILESCOC(=O)C[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C15H17N3O5/c1-20-12(19)7-10-13(17-18-16)14-11(22-10)8-21-15(23-14)9-5-3-2-4-6-9/h2-6,10-11,13-15H,7-8H2,1H3/t10-,11-,13-,14+,15+/m1/s1
InChIKeyNVBAUTYXCQOOBR-YXRJLALLSA-N
XLogP2.11
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
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 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 with MolForge

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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
[(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
(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
(8S,8aR)-8-azido-6,7-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163940730
(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
[(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
CID 51055879
(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
(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
(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
methyl 2-[[(8R,8aS)-7-azido-6-[(2R,4R)-5-azido-2-ethyl-4-hydroxyoxolan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate
CID 123589345
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1N=[N+]=[N-].
What is the InChIKey of 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?
The InChIKey is NVBAUTYXCQOOBR-YXRJLALLSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-20-12(19)7-10-13(17-18-16)14-11(22-10)8-21-15(23-14)9-5-3-2-4-6-9/h2-6,10-11,13-15H,7-8H2,1H3/t10-,11-,13-,14+,15+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 319.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139066671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).