[(1S)-1-[(1S,4R,7S)-3-(benzamidomethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]prop-2-enyl] benzoate

C23H23NO6 — CID 89041632

IUPAC[(1S)-1-[(1S,4R,7S)-3-(benzamidomethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]prop-2-enyl] benzoate
SMILESC=C[C@H](OC(=O)c1ccccc1)[C@@]12CO[C@@H](C(CNC(=O)c3ccccc3)O1)[C@@H]2O
InChIInChI=1S/C23H23NO6/c1-2-18(29-22(27)16-11-7-4-8-12-16)23-14-28-19(20(23)25)17(30-23)13-24-21(26)15-9-5-3-6-10-15/h2-12,17-20,25H,1,13-14H2,(H,24,26)/t17?,18-,19-,20-,23+/m0/s1
InChIKeyCRKQEASDORHGNK-DXINWSSCSA-N
MW409.44 g/mol
LogP1.73
Rot. Bonds7

About [(1S)-1-[(1S,4R,7S)-3-(benzamidomethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]prop-2-enyl] benzoate

[(1S)-1-[(1S,4R,7S)-3-(benzamidomethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]prop-2-enyl] benzoate (PubChem CID 89041632) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [(1S)-1-[(1S,4R,7S)-3-(benzamidomethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]prop-2-enyl] benzoate.

Molecular Properties

Compound Name[(1S)-1-[(1S,4R,7S)-3-(benzamidomethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]prop-2-enyl] benzoate
PubChem CID89041632
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name[(1S)-1-[(1S,4R,7S)-3-(benzamidomethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]prop-2-enyl] benzoate
SMILESC=C[C@H](OC(=O)c1ccccc1)[C@@]12CO[C@@H](C(CNC(=O)c3ccccc3)O1)[C@@H]2O
InChIInChI=1S/C23H23NO6/c1-2-18(29-22(27)16-11-7-4-8-12-16)23-14-28-19(20(23)25)17(30-23)13-24-21(26)15-9-5-3-6-10-15/h2-12,17-20,25H,1,13-14H2,(H,24,26)/t17?,18-,19-,20-,23+/m0/s1
InChIKeyCRKQEASDORHGNK-DXINWSSCSA-N
XLogP1.73
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[7-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxyprop-2-enyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide
CID 77305021
N-[[(1S,3S,4S,7S)-1-[(2S)-but-3-en-2-yl]-7-[2-isocyanoethoxy(methyl)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide
CID 87427826
N-[[3-hydroxy-4-(oxetan-3-ylamino)oxolan-2-yl]methyl]benzamide
CID 162944114
N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide
CID 131879476
N-[[(2R,3R,4S)-4-[[benzoyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 129185581
N-[[(2R,4S)-4-[[benzoyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652223
[3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate
CID 18330840
[4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate
CID 22088773
[(3R,4R)-3-ethenyl-4,5-dihydroxyoxolan-3-yl] benzoate
CID 53304430
N-[[(2R,3S,4R)-3-hydroxy-4-(piperidin-4-ylamino)oxolan-2-yl]methyl]benzamide
CID 75536616
N-[[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide
CID 59483082
N-(1,3-dioxolan-4-ylmethyl)benzamide
CID 69336579

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,4R,7S)-3-(benzamidomethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]prop-2-enyl] benzoate?
The IUPAC name of [(1S)-1-[(1S,4R,7S)-3-(benzamidomethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]prop-2-enyl] benzoate (CID 89041632) is [(1S)-1-[(1S,4R,7S)-3-(benzamidomethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]prop-2-enyl] benzoate.
What is the SMILES notation for [(1S)-1-[(1S,4R,7S)-3-(benzamidomethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]prop-2-enyl] benzoate?
The canonical SMILES for [(1S)-1-[(1S,4R,7S)-3-(benzamidomethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]prop-2-enyl] benzoate is C=C[C@H](OC(=O)c1ccccc1)[C@@]12CO[C@@H](C(CNC(=O)c3ccccc3)O1)[C@@H]2O.
What is the InChIKey of [(1S)-1-[(1S,4R,7S)-3-(benzamidomethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]prop-2-enyl] benzoate?
The InChIKey is CRKQEASDORHGNK-DXINWSSCSA-N. The full InChI is InChI=1S/C23H23NO6/c1-2-18(29-22(27)16-11-7-4-8-12-16)23-14-28-19(20(23)25)17(30-23)13-24-21(26)15-9-5-3-6-10-15/h2-12,17-20,25H,1,13-14H2,(H,24,26)/t17?,18-,19-,20-,23+/m0/s1.
What are the key properties of [(1S)-1-[(1S,4R,7S)-3-(benzamidomethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]prop-2-enyl] benzoate?
[(1S)-1-[(1S,4R,7S)-3-(benzamidomethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]prop-2-enyl] benzoate has a molecular weight of 409.44 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,4R,7S)-3-(benzamidomethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]prop-2-enyl] benzoate is sourced from PubChem (CID 89041632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).