[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate

C16H19N3O6 — CID 15221393

IUPAC[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](CO)N=[N+]=[N-])[C@@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C16H19N3O6/c1-16(2)24-13-12(22-14(21)9-6-4-3-5-7-9)11(23-15(13)25-16)10(8-20)18-19-17/h3-7,10-13,15,20H,8H2,1-2H3/t10-,11-,12-,13-,15-/m1/s1
InChIKeyHXRAYBNDXRFRCC-FTQJZPFOSA-N
MW349.34 g/mol
LogP1.76
Rot. Bonds5

About [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate

[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate (PubChem CID 15221393) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate.

Molecular Properties

Compound Name[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
PubChem CID15221393
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](CO)N=[N+]=[N-])[C@@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C16H19N3O6/c1-16(2)24-13-12(22-14(21)9-6-4-3-5-7-9)11(23-15(13)25-16)10(8-20)18-19-17/h3-7,10-13,15,20H,8H2,1-2H3/t10-,11-,12-,13-,15-/m1/s1
InChIKeyHXRAYBNDXRFRCC-FTQJZPFOSA-N
XLogP1.76
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.76
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 [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate with MolForge

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Related Compounds

1,2-Di-O-acetyl-3-azido-3-deoxy-5-O-(p-toluoyl)-D-ribofuranose
CID 71310755
3-Amino-3-((3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-propionic acid, ethyl ester
CID 497030
3-Amino-3-((3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-propionic acid
CID 497046
5-Azido-3-O-benzoyl-6-O-tert-butyldiphenylsilyl-5-deoxy-1,2-O-isopropylidene talofuranose
CID 197439
[(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate
CID 11554409
[(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] benzoate
CID 15221395
[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 134881088
[(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate
CID 134933589
alpha-D-Ribofuranose, 3-deoxy-3-(hydroxyamino)-1,2-O-(1-methylethylidene)-, 5-benzoate
CID 14602703
(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
CID 11439067
1,2-Di-O-acetyl-3-azido-3-deoxy-5-O-benzoyl-D-ribofuranose
CID 13008531
[(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 134831989

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
The IUPAC name of [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate (CID 15221393) is [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate.
What is the SMILES notation for [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
The canonical SMILES for [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate is CC1(C)O[C@H]2O[C@H]([C@@H](CO)N=[N+]=[N-])[C@@H](OC(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
The InChIKey is HXRAYBNDXRFRCC-FTQJZPFOSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-16(2)24-13-12(22-14(21)9-6-4-3-5-7-9)11(23-15(13)25-16)10(8-20)18-19-17/h3-7,10-13,15,20H,8H2,1-2H3/t10-,11-,12-,13-,15-/m1/s1.
What are the key properties of [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate has a molecular weight of 349.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate is sourced from PubChem (CID 15221393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).