[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate

C18H21N3O8 — CID 4317109

IUPAC[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
SMILESCOC1OC(CN=[N+]=[N-])C(OC(=O)c2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H21N3O8/c1-10(22)26-15-14(29-17(24)12-7-5-4-6-8-12)13(9-20-21-19)28-18(25-3)16(15)27-11(2)23/h4-8,13-16,18H,9H2,1-3H3
InChIKeyIYBYLAJBTFZVDV-UHFFFAOYSA-N
MW407.38 g/mol
LogP1.76
Rot. Bonds7

About [4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate

[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate (PubChem CID 4317109) has the molecular formula C18H21N3O8 and a molecular weight of 407.38 g/mol. Its IUPAC name is [4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
PubChem CID4317109
Molecular FormulaC18H21N3O8
Molecular Weight407.38 g/mol
Exact Mass407.13
IUPAC Name[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
SMILESCOC1OC(CN=[N+]=[N-])C(OC(=O)c2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H21N3O8/c1-10(22)26-15-14(29-17(24)12-7-5-4-6-8-12)13(9-20-21-19)28-18(25-3)16(15)27-11(2)23/h4-8,13-16,18H,9H2,1-3H3
InChIKeyIYBYLAJBTFZVDV-UHFFFAOYSA-N
XLogP1.76
TPSA146.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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,5S)-4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate
CID 45050049
[(3R,4R,5S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 44544434
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 15882823
[(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate
CID 102030801
[(2R,3R,4S,5S,6S)-2-(aminomethyl)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 10601643
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] benzoate
CID 131884606
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(2R,3R,4R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl] acetate
CID 54536597
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 53376814
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 101264141
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate?
The IUPAC name of [4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate (CID 4317109) is [4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate.
What is the SMILES notation for [4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate?
The canonical SMILES for [4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate is COC1OC(CN=[N+]=[N-])C(OC(=O)c2ccccc2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate?
The InChIKey is IYBYLAJBTFZVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O8/c1-10(22)26-15-14(29-17(24)12-7-5-4-6-8-12)13(9-20-21-19)28-18(25-3)16(15)27-11(2)23/h4-8,13-16,18H,9H2,1-3H3.
What are the key properties of [4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate?
[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate has a molecular weight of 407.38 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate is sourced from PubChem (CID 4317109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).