(4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

C12H11N3O4 — CID 102078205

IUPAC(4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILES[N-]=[N+]=N[C@H]1C(=O)O[C@@H]2COC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C12H11N3O4/c13-15-14-9-10-8(18-11(9)16)6-17-12(19-10)7-4-2-1-3-5-7/h1-5,8-10,12H,6H2/t8-,9-,10+,12?/m1/s1
InChIKeyIZHCFCPELBXEAJ-GHXJOQNMSA-N
MW261.24 g/mol
LogP1.70
Rot. Bonds2

About (4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

(4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (PubChem CID 102078205) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is (4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.

Molecular Properties

Compound Name(4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
PubChem CID102078205
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name(4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILES[N-]=[N+]=N[C@H]1C(=O)O[C@@H]2COC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C12H11N3O4/c13-15-14-9-10-8(18-11(9)16)6-17-12(19-10)7-4-2-1-3-5-7/h1-5,8-10,12H,6H2/t8-,9-,10+,12?/m1/s1
InChIKeyIZHCFCPELBXEAJ-GHXJOQNMSA-N
XLogP1.70
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,7R,7aR)-7-hydroxy-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 11207085
(2R,4aS,7R,7aS)-7-hydroxy-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 24858466
(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
(8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 45049154
(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
7-amino-6-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 59773142
(4aR,6S,7R,8R,8aR)-7-azido-6-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 91255536
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(8S,8aR)-8-azido-6,7-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163940730
5-azido-2-phenyl-1,3-dioxane
CID 59511058

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The IUPAC name of (4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (CID 102078205) is (4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.
What is the SMILES notation for (4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The canonical SMILES for (4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is [N-]=[N+]=N[C@H]1C(=O)O[C@@H]2COC(c3ccccc3)O[C@@H]21.
What is the InChIKey of (4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The InChIKey is IZHCFCPELBXEAJ-GHXJOQNMSA-N. The full InChI is InChI=1S/C12H11N3O4/c13-15-14-9-10-8(18-11(9)16)6-17-12(19-10)7-4-2-1-3-5-7/h1-5,8-10,12H,6H2/t8-,9-,10+,12?/m1/s1.
What are the key properties of (4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
(4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one has a molecular weight of 261.24 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is sourced from PubChem (CID 102078205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).