[cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate

C21H31NO5 — CID 87194523

IUPAC[cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate
SMILESCCCCCC[C@H]1C(=O)N[C@@]2(C(OC(C)=O)C3C=CCCC3)C(=O)O[C@@]12C
InChIInChI=1S/C21H31NO5/c1-4-5-6-10-13-16-18(24)22-21(19(25)27-20(16,21)3)17(26-14(2)23)15-11-8-7-9-12-15/h8,11,15-17H,4-7,9-10,12-13H2,1-3H3,(H,22,24)/t15?,16-,17?,20-,21-/m0/s1
InChIKeyYIAFSKHFHKZAGZ-ZGAJACCXSA-N
MW377.48 g/mol
LogP3.05
Rot. Bonds8

About [cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate

[cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate (PubChem CID 87194523) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is [cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate.

Molecular Properties

Compound Name[cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate
PubChem CID87194523
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name[cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate
SMILESCCCCCC[C@H]1C(=O)N[C@@]2(C(OC(C)=O)C3C=CCCC3)C(=O)O[C@@]12C
InChIInChI=1S/C21H31NO5/c1-4-5-6-10-13-16-18(24)22-21(19(25)27-20(16,21)3)17(26-14(2)23)15-11-8-7-9-12-15/h8,11,15-17H,4-7,9-10,12-13H2,1-3H3,(H,22,24)/t15?,16-,17?,20-,21-/m0/s1
InChIKeyYIAFSKHFHKZAGZ-ZGAJACCXSA-N
XLogP3.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate?
The IUPAC name of [cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate (CID 87194523) is [cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate.
What is the SMILES notation for [cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate?
The canonical SMILES for [cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate is CCCCCC[C@H]1C(=O)N[C@@]2(C(OC(C)=O)C3C=CCCC3)C(=O)O[C@@]12C.
What is the InChIKey of [cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate?
The InChIKey is YIAFSKHFHKZAGZ-ZGAJACCXSA-N. The full InChI is InChI=1S/C21H31NO5/c1-4-5-6-10-13-16-18(24)22-21(19(25)27-20(16,21)3)17(26-14(2)23)15-11-8-7-9-12-15/h8,11,15-17H,4-7,9-10,12-13H2,1-3H3,(H,22,24)/t15?,16-,17?,20-,21-/m0/s1.
What are the key properties of [cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate?
[cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate has a molecular weight of 377.48 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate is sourced from PubChem (CID 87194523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).