2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid

C18H21NO5 — CID 54445393

IUPAC2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
SMILESO=C(O)CON=C1C[C@H]2C(O)C(C=CC(O)c3ccccc3)C[C@H]12
InChIInChI=1S/C18H21NO5/c20-16(11-4-2-1-3-5-11)7-6-12-8-13-14(18(12)23)9-15(13)19-24-10-17(21)22/h1-7,12-14,16,18,20,23H,8-10H2,(H,21,22)/t12?,13-,14+,16?,18?/m0/s1
InChIKeyWRDDWRGGAZKIDG-HTKPNPNBSA-N
MW331.37 g/mol
LogP1.75
Rot. Bonds6

About 2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid

2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid (PubChem CID 54445393) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
PubChem CID54445393
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
SMILESO=C(O)CON=C1C[C@H]2C(O)C(C=CC(O)c3ccccc3)C[C@H]12
InChIInChI=1S/C18H21NO5/c20-16(11-4-2-1-3-5-11)7-6-12-8-13-14(18(12)23)9-15(13)19-24-10-17(21)22/h1-7,12-14,16,18,20,23H,8-10H2,(H,21,22)/t12?,13-,14+,16?,18?/m0/s1
InChIKeyWRDDWRGGAZKIDG-HTKPNPNBSA-N
XLogP1.75
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(Z)-[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687349
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-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687133
2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88701860
(Z)-1,4-diphenylbut-2-ene-1,4-diol
CID 12815414
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70435075
3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54535403
5-[3-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]pent-4-enoic acid
CID 57279884
(3,5-dimethylphenyl)-[(1S,2R)-2-[(E)-3-hydroxy-3-phenylprop-1-enyl]cyclopentyl]methanone
CID 46221672
7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57211571
3-[[2-hydroxy-3-(3-hydroxyundecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54009731

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The IUPAC name of 2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid (CID 54445393) is 2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid is O=C(O)CON=C1C[C@H]2C(O)C(C=CC(O)c3ccccc3)C[C@H]12.
What is the InChIKey of 2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The InChIKey is WRDDWRGGAZKIDG-HTKPNPNBSA-N. The full InChI is InChI=1S/C18H21NO5/c20-16(11-4-2-1-3-5-11)7-6-12-8-13-14(18(12)23)9-15(13)19-24-10-17(21)22/h1-7,12-14,16,18,20,23H,8-10H2,(H,21,22)/t12?,13-,14+,16?,18?/m0/s1.
What are the key properties of 2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid has a molecular weight of 331.37 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid is sourced from PubChem (CID 54445393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).