(2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid

C17H22FN3O6 — CID 167063367

IUPAC(2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid
SMILESCC/N=N/N(F)[C@@H]1[C@@H](O)[C@H](C(=O)O)O[C@@H]2CCO[C@H](c3ccccc3)O[C@H]12
InChIInChI=1S/C17H22FN3O6/c1-2-19-20-21(18)12-13(22)15(16(23)24)26-11-8-9-25-17(27-14(11)12)10-6-4-3-5-7-10/h3-7,11-15,17,22H,2,8-9H2,1H3,(H,23,24)/b20-19+/t11-,12-,13-,14+,15-,17+/m1/s1
InChIKeyKSFLIWWWVQONEI-ZBFMJTOLSA-N
MW383.38 g/mol
LogP1.65
Rot. Bonds5

About (2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid

(2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid (PubChem CID 167063367) has the molecular formula C17H22FN3O6 and a molecular weight of 383.38 g/mol. Its IUPAC name is (2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid.

Molecular Properties

Compound Name(2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid
PubChem CID167063367
Molecular FormulaC17H22FN3O6
Molecular Weight383.38 g/mol
Exact Mass383.15
IUPAC Name(2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid
SMILESCC/N=N/N(F)[C@@H]1[C@@H](O)[C@H](C(=O)O)O[C@@H]2CCO[C@H](c3ccccc3)O[C@H]12
InChIInChI=1S/C17H22FN3O6/c1-2-19-20-21(18)12-13(22)15(16(23)24)26-11-8-9-25-17(27-14(11)12)10-6-4-3-5-7-10/h3-7,11-15,17,22H,2,8-9H2,1H3,(H,23,24)/b20-19+/t11-,12-,13-,14+,15-,17+/m1/s1
InChIKeyKSFLIWWWVQONEI-ZBFMJTOLSA-N
XLogP1.65
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid?
The IUPAC name of (2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid (CID 167063367) is (2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid.
What is the SMILES notation for (2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid?
The canonical SMILES for (2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid is CC/N=N/N(F)[C@@H]1[C@@H](O)[C@H](C(=O)O)O[C@@H]2CCO[C@H](c3ccccc3)O[C@H]12.
What is the InChIKey of (2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid?
The InChIKey is KSFLIWWWVQONEI-ZBFMJTOLSA-N. The full InChI is InChI=1S/C17H22FN3O6/c1-2-19-20-21(18)12-13(22)15(16(23)24)26-11-8-9-25-17(27-14(11)12)10-6-4-3-5-7-10/h3-7,11-15,17,22H,2,8-9H2,1H3,(H,23,24)/b20-19+/t11-,12-,13-,14+,15-,17+/m1/s1.
What are the key properties of (2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid?
(2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid has a molecular weight of 383.38 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid is sourced from PubChem (CID 167063367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).