(2R,3R)-3-(6-azidohexoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

C21H23N3O6 — CID 25135592

IUPAC(2R,3R)-3-(6-azidohexoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES[N-]=[N+]=NCCCCCCO[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C21H23N3O6/c22-24-23-9-3-1-2-4-10-29-21-19(28)18-16(27)11-15(26)12-17(18)30-20(21)13-5-7-14(25)8-6-13/h5-8,11-12,20-21,25-27H,1-4,9-10H2/t20-,21+/m1/s1
InChIKeyRABYBFDTLWZUPD-RTWAWAEBSA-N
MW413.43 g/mol
LogP4.38
Rot. Bonds9

About (2R,3R)-3-(6-azidohexoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

(2R,3R)-3-(6-azidohexoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 25135592) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is (2R,3R)-3-(6-azidohexoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R,3R)-3-(6-azidohexoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID25135592
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name(2R,3R)-3-(6-azidohexoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES[N-]=[N+]=NCCCCCCO[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C21H23N3O6/c22-24-23-9-3-1-2-4-10-29-21-19(28)18-16(27)11-15(26)12-17(18)30-20(21)13-5-7-14(25)8-6-13/h5-8,11-12,20-21,25-27H,1-4,9-10H2/t20-,21+/m1/s1
InChIKeyRABYBFDTLWZUPD-RTWAWAEBSA-N
XLogP4.38
TPSA144.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.38
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(6-azidohexoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2R,3R)-3-(6-azidohexoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (CID 25135592) is (2R,3R)-3-(6-azidohexoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R,3R)-3-(6-azidohexoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R,3R)-3-(6-azidohexoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is [N-]=[N+]=NCCCCCCO[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1.
What is the InChIKey of (2R,3R)-3-(6-azidohexoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is RABYBFDTLWZUPD-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H23N3O6/c22-24-23-9-3-1-2-4-10-29-21-19(28)18-16(27)11-15(26)12-17(18)30-20(21)13-5-7-14(25)8-6-13/h5-8,11-12,20-21,25-27H,1-4,9-10H2/t20-,21+/m1/s1.
What are the key properties of (2R,3R)-3-(6-azidohexoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
(2R,3R)-3-(6-azidohexoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 413.43 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(6-azidohexoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 25135592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).