(2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol

C11H17N3O6 — CID 97302282

IUPAC(2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3CO[C@](C)(O)O3)[C@H](N=[N+]=[N-])[C@H]2O1
InChIInChI=1S/C11H17N3O6/c1-10(2)19-8-6(13-14-12)7(17-9(8)20-10)5-4-16-11(3,15)18-5/h5-9,15H,4H2,1-3H3/t5-,6+,7-,8-,9-,11+/m1/s1
InChIKeyVAACDRCJUWXFAZ-ITNYOOINSA-N
MW287.27 g/mol
LogP0.62
Rot. Bonds2

About (2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol

(2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol (PubChem CID 97302282) has the molecular formula C11H17N3O6 and a molecular weight of 287.27 g/mol. Its IUPAC name is (2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol.

Molecular Properties

Compound Name(2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol
PubChem CID97302282
Molecular FormulaC11H17N3O6
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name(2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3CO[C@](C)(O)O3)[C@H](N=[N+]=[N-])[C@H]2O1
InChIInChI=1S/C11H17N3O6/c1-10(2)19-8-6(13-14-12)7(17-9(8)20-10)5-4-16-11(3,15)18-5/h5-9,15H,4H2,1-3H3/t5-,6+,7-,8-,9-,11+/m1/s1
InChIKeyVAACDRCJUWXFAZ-ITNYOOINSA-N
XLogP0.62
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 50.62
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'}

Analyze (2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol with MolForge

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Related Compounds

(3aS,5S,6S,6aR)-6-azido-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 51664764
(3aR,5S,6S)-6-azido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 172641776
(1R,2R,6R,8R,9R,10R)-9-azido-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-10-ol
CID 11448257
(1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane
CID 134857206
(5S,6S,6aR)-6-azido-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxamide
CID 91121771
methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 102394744
1-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 12775505
(1S)-1-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11075704
(1R)-1-[(3aR,5S,6S,6aS)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 91321639
(1R)-1-[(3aS,6aS)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 45050068
(3aR,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 70373210
(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 12613921

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol?
The IUPAC name of (2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol (CID 97302282) is (2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol.
What is the SMILES notation for (2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol?
The canonical SMILES for (2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol is CC1(C)O[C@H]2O[C@H]([C@H]3CO[C@](C)(O)O3)[C@H](N=[N+]=[N-])[C@H]2O1.
What is the InChIKey of (2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol?
The InChIKey is VAACDRCJUWXFAZ-ITNYOOINSA-N. The full InChI is InChI=1S/C11H17N3O6/c1-10(2)19-8-6(13-14-12)7(17-9(8)20-10)5-4-16-11(3,15)18-5/h5-9,15H,4H2,1-3H3/t5-,6+,7-,8-,9-,11+/m1/s1.
What are the key properties of (2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol?
(2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol has a molecular weight of 287.27 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol is sourced from PubChem (CID 97302282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).