4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide

C21H27NO4 — CID 163158434

IUPAC4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
SMILESC=C1C[C@@H](OC(=O)c2ccc([NH+]([O-])O)cc2)C(C)(C)CC2=C(C)CC[C@@H]12
InChIInChI=1S/C21H27NO4/c1-13-5-10-17-14(2)11-19(21(3,4)12-18(13)17)26-20(23)15-6-8-16(9-7-15)22(24)25/h6-9,17,19,22,24H,2,5,10-12H2,1,3-4H3/t17-,19+/m0/s1
InChIKeyQBFUWJORMPXBMH-PKOBYXMFSA-N
MW357.45 g/mol
LogP3.72
Rot. Bonds3

About 4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide

4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide (PubChem CID 163158434) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
PubChem CID163158434
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
SMILESC=C1C[C@@H](OC(=O)c2ccc([NH+]([O-])O)cc2)C(C)(C)CC2=C(C)CC[C@@H]12
InChIInChI=1S/C21H27NO4/c1-13-5-10-17-14(2)11-19(21(3,4)12-18(13)17)26-20(23)15-6-8-16(9-7-15)22(24)25/h6-9,17,19,22,24H,2,5,10-12H2,1,3-4H3/t17-,19+/m0/s1
InChIKeyQBFUWJORMPXBMH-PKOBYXMFSA-N
XLogP3.72
TPSA74.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate
CID 3125188
(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate
CID 3125189
N-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide
CID 163129711
N-hydroxy-4-[[1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]benzeneamine oxide
CID 163158101
4-[[(1S,3aS,3bR,7S,9aR,9bS,11aS)-1-[4-[hydroxy(oxido)azaniumyl]benzoyl]oxy-1,9a,11a-trimethyl-3a,3b,4,6,7,8,9,9b,10,11-decahydro-2H-naphtho[1,2-g][1]benzofuran-7-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163158103
[(1R)-2,2,9-trimethyl-5-methylidenecycloundeca-3,8-dien-1-yl] 4-hydroxybenzoate
CID 162835218
4-[[(4S,5S,5aR,6S,9aS)-4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163135243
N-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide
CID 163162301
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate
CID 163144860
4-(2,5-dimethylidenecyclohexyl)oxycarbonylbenzoic acid
CID 141028803
N-hydroxy-4-(2-oxo-3,4-dihydrochromene-3-carbonyl)benzeneamine oxide
CID 21141176
[(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate
CID 169212973

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide (CID 163158434) is 4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide is C=C1C[C@@H](OC(=O)c2ccc([NH+]([O-])O)cc2)C(C)(C)CC2=C(C)CC[C@@H]12.
What is the InChIKey of 4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide?
The InChIKey is QBFUWJORMPXBMH-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H27NO4/c1-13-5-10-17-14(2)11-19(21(3,4)12-18(13)17)26-20(23)15-6-8-16(9-7-15)22(24)25/h6-9,17,19,22,24H,2,5,10-12H2,1,3-4H3/t17-,19+/m0/s1.
What are the key properties of 4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide?
4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide has a molecular weight of 357.45 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163158434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).