[(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate

C17H21N3O6 — CID 10570689

IUPAC[(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
SMILESCO[C@H](CN=[N+]=[N-])[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H21N3O6/c1-17(2)25-13-12(11(22-3)9-19-20-18)23-16(14(13)26-17)24-15(21)10-7-5-4-6-8-10/h4-8,11-14,16H,9H2,1-3H3/t11-,12-,13+,14+,16-/m1/s1
InChIKeyISZPPLMHVSLEJA-USRAEIGSSA-N
MW363.37 g/mol
LogP2.41
Rot. Bonds6

About [(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate

[(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate (PubChem CID 10570689) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is [(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate.

Molecular Properties

Compound Name[(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
PubChem CID10570689
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name[(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
SMILESCO[C@H](CN=[N+]=[N-])[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H21N3O6/c1-17(2)25-13-12(11(22-3)9-19-20-18)23-16(14(13)26-17)24-15(21)10-7-5-4-6-8-10/h4-8,11-14,16H,9H2,1-3H3/t11-,12-,13+,14+,16-/m1/s1
InChIKeyISZPPLMHVSLEJA-USRAEIGSSA-N
XLogP2.41
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
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 [(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate with MolForge

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Related Compounds

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CID 122173482
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
[(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate
CID 690974
[(3aR,4R,6R,7aS)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate
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[6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate
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CID 101234660
[(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate
CID 46196055
(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanol
CID 10892681

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate?
The IUPAC name of [(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate (CID 10570689) is [(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate.
What is the SMILES notation for [(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate?
The canonical SMILES for [(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate is CO[C@H](CN=[N+]=[N-])[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate?
The InChIKey is ISZPPLMHVSLEJA-USRAEIGSSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-17(2)25-13-12(11(22-3)9-19-20-18)23-16(14(13)26-17)24-15(21)10-7-5-4-6-8-10/h4-8,11-14,16H,9H2,1-3H3/t11-,12-,13+,14+,16-/m1/s1.
What are the key properties of [(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate?
[(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate has a molecular weight of 363.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate is sourced from PubChem (CID 10570689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).