[(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate

C18H25N3O6 — CID 89167969

IUPAC[(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
SMILESCCCCOC1C(N=[N+]=[N-])[C@@H](OC)OC(COC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C18H25N3O6/c1-3-4-10-25-16-14(20-21-19)18(24-2)27-13(15(16)22)11-26-17(23)12-8-6-5-7-9-12/h5-9,13-16,18,22H,3-4,10-11H2,1-2H3/t13?,14?,15-,16?,18+/m1/s1
InChIKeyQBKHDDKRIPBDOR-WIXNPGLQSA-N
MW379.41 g/mol
LogP2.44
Rot. Bonds9

About [(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate

[(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate (PubChem CID 89167969) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is [(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
PubChem CID89167969
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name[(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
SMILESCCCCOC1C(N=[N+]=[N-])[C@@H](OC)OC(COC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C18H25N3O6/c1-3-4-10-25-16-14(20-21-19)18(24-2)27-13(15(16)22)11-26-17(23)12-8-6-5-7-9-12/h5-9,13-16,18,22H,3-4,10-11H2,1-2H3/t13?,14?,15-,16?,18+/m1/s1
InChIKeyQBKHDDKRIPBDOR-WIXNPGLQSA-N
XLogP2.44
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol
CID 89468055
methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate
CID 88864284
(3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
CID 173486879
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
(3R,4R,6R)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 59621111
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
[(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 91571162
(4R,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 70920316
[(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate
CID 118910937
[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 118120279

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate (CID 89167969) is [(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate is CCCCOC1C(N=[N+]=[N-])[C@@H](OC)OC(COC(=O)c2ccccc2)[C@H]1O.
What is the InChIKey of [(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate?
The InChIKey is QBKHDDKRIPBDOR-WIXNPGLQSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-3-4-10-25-16-14(20-21-19)18(24-2)27-13(15(16)22)11-26-17(23)12-8-6-5-7-9-12/h5-9,13-16,18,22H,3-4,10-11H2,1-2H3/t13?,14?,15-,16?,18+/m1/s1.
What are the key properties of [(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate?
[(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate has a molecular weight of 379.41 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 89167969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).