[(2R,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate

C14H15Cl2N3O7 — CID 168895904

IUPAC[(2R,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](C=O)N=[N+]=[N-]
InChIInChI=1S/C14H15Cl2N3O7/c1-25-13-7(16)3-2-6(15)10(13)14(24)26-5-9(21)12(23)11(22)8(4-20)18-19-17/h2-4,8-9,11-12,21-23H,5H2,1H3/t8-,9+,11+,12+/m0/s1
InChIKeyQJSLERQBVQIPLJ-LUTQBAROSA-N
MW408.19 g/mol
LogP1.12
Rot. Bonds9

About [(2R,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate

[(2R,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate (PubChem CID 168895904) has the molecular formula C14H15Cl2N3O7 and a molecular weight of 408.19 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate
PubChem CID168895904
Molecular FormulaC14H15Cl2N3O7
Molecular Weight408.19 g/mol
Exact Mass407.03
IUPAC Name[(2R,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](C=O)N=[N+]=[N-]
InChIInChI=1S/C14H15Cl2N3O7/c1-25-13-7(16)3-2-6(15)10(13)14(24)26-5-9(21)12(23)11(22)8(4-20)18-19-17/h2-4,8-9,11-12,21-23H,5H2,1H3/t8-,9+,11+,12+/m0/s1
InChIKeyQJSLERQBVQIPLJ-LUTQBAROSA-N
XLogP1.12
TPSA162.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.19
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate?
The IUPAC name of [(2R,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate (CID 168895904) is [(2R,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate is COc1c(Cl)ccc(Cl)c1C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](C=O)N=[N+]=[N-].
What is the InChIKey of [(2R,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate?
The InChIKey is QJSLERQBVQIPLJ-LUTQBAROSA-N. The full InChI is InChI=1S/C14H15Cl2N3O7/c1-25-13-7(16)3-2-6(15)10(13)14(24)26-5-9(21)12(23)11(22)8(4-20)18-19-17/h2-4,8-9,11-12,21-23H,5H2,1H3/t8-,9+,11+,12+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate?
[(2R,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate has a molecular weight of 408.19 g/mol, XLogP of 1.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate is sourced from PubChem (CID 168895904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).