[(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate

C21H33NO4 — CID 11824631

IUPAC[(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
SMILESCCCCCCCCC/C=C/C[C@@H]1C=C[C@H](OC(C)=O)[C@H]2COC(=O)N21
InChIInChI=1S/C21H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-20(26-17(2)23)19-16-25-21(24)22(18)19/h11-12,14-15,18-20H,3-10,13,16H2,1-2H3/b12-11+/t18-,19-,20+/m1/s1
InChIKeyYKDYGEISYFSNDV-BZSGXQBDSA-N
MW363.50 g/mol
LogP4.76
Rot. Bonds11

About [(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate

[(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate (PubChem CID 11824631) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is [(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate.

Molecular Properties

Compound Name[(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
PubChem CID11824631
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name[(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
SMILESCCCCCCCCC/C=C/C[C@@H]1C=C[C@H](OC(C)=O)[C@H]2COC(=O)N21
InChIInChI=1S/C21H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-20(26-17(2)23)19-16-25-21(24)22(18)19/h11-12,14-15,18-20H,3-10,13,16H2,1-2H3/b12-11+/t18-,19-,20+/m1/s1
InChIKeyYKDYGEISYFSNDV-BZSGXQBDSA-N
XLogP4.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate with MolForge

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Related Compounds

N-Boc-D-erythro-sphingosine-2,3-N,O-acetonide
CID 44817240
[(2R,3R)-1-acetyl-2-[(1S)-1-acetyloxyprop-2-enyl]-3,6-dihydro-2H-pyridin-3-yl] acetate
CID 11208287
[(1R,4S)-4-acetyloxy-5-[acetyl(prop-2-enyl)amino]cyclopent-2-en-1-yl] acetate
CID 11448889
tert-butyl 4-[(E,1R)-1-methoxy-4-methylpentadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70999019
(4S)-3-acetyl-4-[(E,1S)-1-methoxyhexadec-2-enyl]-1,3-oxazolidin-2-one
CID 121391967
(4S)-4-[(E,1S)-1-methoxyhexadec-2-enyl]-3-methyl-1,3-oxazolidin-2-one
CID 121392112
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-pentadec-1-enyl-1,3-oxazolidine-3-carboxylate
CID 123562798
5-Methoxy-1-methyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 123607350
tert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 161329008
(4S)-4-[(E,1R)-1-hydroxytetracos-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 177751359
(4S)-4-[(E,1R)-1-hydroxypentacos-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 177751364
(4S)-4-[(E,1R)-1-hydroxyhenicos-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 177751368

Frequently Asked Questions

What is the IUPAC name of [(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
The IUPAC name of [(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate (CID 11824631) is [(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate.
What is the SMILES notation for [(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
The canonical SMILES for [(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate is CCCCCCCCC/C=C/C[C@@H]1C=C[C@H](OC(C)=O)[C@H]2COC(=O)N21.
What is the InChIKey of [(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
The InChIKey is YKDYGEISYFSNDV-BZSGXQBDSA-N. The full InChI is InChI=1S/C21H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-20(26-17(2)23)19-16-25-21(24)22(18)19/h11-12,14-15,18-20H,3-10,13,16H2,1-2H3/b12-11+/t18-,19-,20+/m1/s1.
What are the key properties of [(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
[(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate has a molecular weight of 363.50 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate is sourced from PubChem (CID 11824631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).