3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid

C22H25N3O6 — CID 86605272

IUPAC3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid
SMILESCOc1ccc(COC[C@H]2OC[C@H](Cc3cccc(C(=O)O)c3)[C@@H](O)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C22H25N3O6/c1-29-18-7-5-14(6-8-18)11-30-13-19-20(24-25-23)21(26)17(12-31-19)10-15-3-2-4-16(9-15)22(27)28/h2-9,17,19-21,26H,10-13H2,1H3,(H,27,28)/t17-,19+,20-,21+/m0/s1
InChIKeyXWPLJKLTPGTSIL-FYZZASKESA-N
MW427.46 g/mol
LogP3.21
Rot. Bonds9

About 3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid

3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid (PubChem CID 86605272) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid
PubChem CID86605272
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid
SMILESCOc1ccc(COC[C@H]2OC[C@H](Cc3cccc(C(=O)O)c3)[C@@H](O)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C22H25N3O6/c1-29-18-7-5-14(6-8-18)11-30-13-19-20(24-25-23)21(26)17(12-31-19)10-15-3-2-4-16(9-15)22(27)28/h2-9,17,19-21,26H,10-13H2,1H3,(H,27,28)/t17-,19+,20-,21+/m0/s1
InChIKeyXWPLJKLTPGTSIL-FYZZASKESA-N
XLogP3.21
TPSA133.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2R,3S,4S,5R)-4-azido-5,6-dimethoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
CID 56632277
(3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol
CID 91184934
(4R,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-2-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 159428449
[(3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-3-yl] benzoate
CID 10718315
(2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 71613692
(3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
CID 173486879
(3R,4S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4,6-trimethyloxane
CID 58183798
(2R,3R,4R,5R,6R)-4-azido-5,6-dimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 10448864
tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate
CID 59765613
1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 91130418
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 122217992
methyl (2R,3S,6S)-3-[(2S,4R,5R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 59621088

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid (CID 86605272) is 3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid is COc1ccc(COC[C@H]2OC[C@H](Cc3cccc(C(=O)O)c3)[C@@H](O)[C@H]2N=[N+]=[N-])cc1.
What is the InChIKey of 3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid?
The InChIKey is XWPLJKLTPGTSIL-FYZZASKESA-N. The full InChI is InChI=1S/C22H25N3O6/c1-29-18-7-5-14(6-8-18)11-30-13-19-20(24-25-23)21(26)17(12-31-19)10-15-3-2-4-16(9-15)22(27)28/h2-9,17,19-21,26H,10-13H2,1H3,(H,27,28)/t17-,19+,20-,21+/m0/s1.
What are the key properties of 3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid?
3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid has a molecular weight of 427.46 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid is sourced from PubChem (CID 86605272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).