(4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane

C11H12N6O2 — CID 102154551

IUPAC(4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane
SMILES[N-]=[N+]=NC[C@@H]1OC(c2ccccc2)OC[C@H]1N=[N+]=[N-]
InChIInChI=1S/C11H12N6O2/c12-16-14-6-10-9(15-17-13)7-18-11(19-10)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10+,11?/m1/s1
InChIKeyLGOGDIQPEYZMSG-JKIOLJMWSA-N
MW260.26 g/mol
LogP3.09
Rot. Bonds4

About (4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane

(4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane (PubChem CID 102154551) has the molecular formula C11H12N6O2 and a molecular weight of 260.26 g/mol. Its IUPAC name is (4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Name(4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane
PubChem CID102154551
Molecular FormulaC11H12N6O2
Molecular Weight260.26 g/mol
Exact Mass260.10
IUPAC Name(4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane
SMILES[N-]=[N+]=NC[C@@H]1OC(c2ccccc2)OC[C@H]1N=[N+]=[N-]
InChIInChI=1S/C11H12N6O2/c12-16-14-6-10-9(15-17-13)7-18-11(19-10)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10+,11?/m1/s1
InChIKeyLGOGDIQPEYZMSG-JKIOLJMWSA-N
XLogP3.09
TPSA115.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one
CID 11850624
5-azido-2-phenyl-1,3-dioxane
CID 59511058
4-(9-azidononyl)-2-phenyl-1,3-dioxolane
CID 11109920
(4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 102078205
(1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane
CID 71527533
(2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol
CID 134847789
(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,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
(2-phenyl-5-prop-2-enyl-1,3-dioxan-4-yl)methanol
CID 571097
N-[(2S,4aR,6S,7S,8R,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 40712157
N-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11936547
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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane?
The IUPAC name of (4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane (CID 102154551) is (4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane.
What is the SMILES notation for (4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane?
The canonical SMILES for (4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane is [N-]=[N+]=NC[C@@H]1OC(c2ccccc2)OC[C@H]1N=[N+]=[N-].
What is the InChIKey of (4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane?
The InChIKey is LGOGDIQPEYZMSG-JKIOLJMWSA-N. The full InChI is InChI=1S/C11H12N6O2/c12-16-14-6-10-9(15-17-13)7-18-11(19-10)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10+,11?/m1/s1.
What are the key properties of (4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane?
(4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane has a molecular weight of 260.26 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane is sourced from PubChem (CID 102154551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).