2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid

C17H25NO5 — CID 88701860

IUPAC2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
SMILESO=C(O)CON=C1CC2C1C[C@H](C#CCCCCCCO)[C@H]2O
InChIInChI=1S/C17H25NO5/c19-8-6-4-2-1-3-5-7-12-9-13-14(17(12)22)10-15(13)18-23-11-16(20)21/h12-14,17,19,22H,1-4,6,8-11H2,(H,20,21)/t12-,13?,14?,17+/m0/s1
InChIKeyFMZBQHPZRCFBBB-VBRUCIBASA-N
MW323.39 g/mol
LogP1.41
Rot. Bonds8

About 2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid

2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid (PubChem CID 88701860) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
PubChem CID88701860
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
SMILESO=C(O)CON=C1CC2C1C[C@H](C#CCCCCCCO)[C@H]2O
InChIInChI=1S/C17H25NO5/c19-8-6-4-2-1-3-5-7-12-9-13-14(17(12)22)10-15(13)18-23-11-16(20)21/h12-14,17,19,22H,1-4,6,8-11H2,(H,20,21)/t12-,13?,14?,17+/m0/s1
InChIKeyFMZBQHPZRCFBBB-VBRUCIBASA-N
XLogP1.41
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid with MolForge

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Related Compounds

2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 54163881
2-[(Z)-[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687390
2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687486
2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 54429680
2-[(Z)-[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687349
2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 54518678
2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 54445393
3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54205006
3-[[2-hydroxy-3-(3-hydroxyundecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54009731
2-(2,3,5,6,7,8-hexahydropyrrolizin-1-ylideneamino)oxyacetic acid
CID 82855884
2-[(3,5-dimethylcyclohexylidene)amino]oxyacetic acid
CID 64734999
11-(2,2-diphenylcyclopropyl)undec-10-yn-1-ol
CID 11710234

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The IUPAC name of 2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid (CID 88701860) is 2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid is O=C(O)CON=C1CC2C1C[C@H](C#CCCCCCCO)[C@H]2O.
What is the InChIKey of 2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The InChIKey is FMZBQHPZRCFBBB-VBRUCIBASA-N. The full InChI is InChI=1S/C17H25NO5/c19-8-6-4-2-1-3-5-7-12-9-13-14(17(12)22)10-15(13)18-23-11-16(20)21/h12-14,17,19,22H,1-4,6,8-11H2,(H,20,21)/t12-,13?,14?,17+/m0/s1.
What are the key properties of 2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid has a molecular weight of 323.39 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid is sourced from PubChem (CID 88701860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).