[2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-azidoethyl] benzoate

C18H21N3O7 — CID 538850

IUPAC[2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-azidoethyl] benzoate
SMILESCC(=O)OC1C(C(COC(=O)c2ccccc2)N=[N+]=[N-])OC2OC(C)(C)OC21
InChIInChI=1S/C18H21N3O7/c1-10(22)25-14-13(26-17-15(14)27-18(2,3)28-17)12(20-21-19)9-24-16(23)11-7-5-4-6-8-11/h4-8,12-15,17H,9H2,1-3H3
InChIKeyCRESIJJFPOWFPD-UHFFFAOYSA-N
MW391.38 g/mol
LogP2.33
Rot. Bonds6

About [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-azidoethyl] benzoate

[2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-azidoethyl] benzoate (PubChem CID 538850) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-azidoethyl] benzoate.

Molecular Properties

Compound Name[2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-azidoethyl] benzoate
PubChem CID538850
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Name[2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-azidoethyl] benzoate
SMILESCC(=O)OC1C(C(COC(=O)c2ccccc2)N=[N+]=[N-])OC2OC(C)(C)OC21
InChIInChI=1S/C18H21N3O7/c1-10(22)25-14-13(26-17-15(14)27-18(2,3)28-17)12(20-21-19)9-24-16(23)11-7-5-4-6-8-11/h4-8,12-15,17H,9H2,1-3H3
InChIKeyCRESIJJFPOWFPD-UHFFFAOYSA-N
XLogP2.33
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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
(6-Methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 265913
5-Azido-3-O-benzoyl-6-O-tert-butyldiphenylsilyl-5-deoxy-1,2-O-isopropylidene talofuranose
CID 197439
[(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate
CID 11540670
[(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
(4R,5S)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11057919
alpha-D-Ribofuranose, 3-deoxy-3-(hydroxyamino)-1,2-O-(1-methylethylidene)-, 5-benzoate
CID 14602703

Frequently Asked Questions

What is the IUPAC name of [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-azidoethyl] benzoate?
The IUPAC name of [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-azidoethyl] benzoate (CID 538850) is [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-azidoethyl] benzoate.
What is the SMILES notation for [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-azidoethyl] benzoate?
The canonical SMILES for [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-azidoethyl] benzoate is CC(=O)OC1C(C(COC(=O)c2ccccc2)N=[N+]=[N-])OC2OC(C)(C)OC21.
What is the InChIKey of [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-azidoethyl] benzoate?
The InChIKey is CRESIJJFPOWFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7/c1-10(22)25-14-13(26-17-15(14)27-18(2,3)28-17)12(20-21-19)9-24-16(23)11-7-5-4-6-8-11/h4-8,12-15,17H,9H2,1-3H3.
What are the key properties of [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-azidoethyl] benzoate?
[2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-azidoethyl] benzoate has a molecular weight of 391.38 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-azidoethyl] benzoate is sourced from PubChem (CID 538850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).