N-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide

C17H24N2O9 — CID 163148538

IUPACN-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](CNC(=O)c1ccc([NH+]([O-])O)o1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H24N2O9/c1-16(2)25-11-9(7-18-14(20)8-5-6-10(23-8)19(21)22)24-15-13(12(11)26-16)27-17(3,4)28-15/h5-6,9,11-13,15,19,21H,7H2,1-4H3,(H,18,20)/t9-,11+,12-,13-,15-/m1/s1
InChIKeyMLXYZLORBCYBBS-DJEPCVJESA-N
MW400.38 g/mol
LogP-0.19
Rot. Bonds4

About N-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide

N-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide (PubChem CID 163148538) has the molecular formula C17H24N2O9 and a molecular weight of 400.38 g/mol. Its IUPAC name is N-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide.

Molecular Properties

Compound NameN-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide
PubChem CID163148538
Molecular FormulaC17H24N2O9
Molecular Weight400.38 g/mol
Exact Mass400.15
IUPAC NameN-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](CNC(=O)c1ccc([NH+]([O-])O)o1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H24N2O9/c1-16(2)25-11-9(7-18-14(20)8-5-6-10(23-8)19(21)22)24-15-13(12(11)26-16)27-17(3,4)28-15/h5-6,9,11-13,15,19,21H,7H2,1-4H3,(H,18,20)/t9-,11+,12-,13-,15-/m1/s1
InChIKeyMLXYZLORBCYBBS-DJEPCVJESA-N
XLogP-0.19
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide with MolForge

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Related Compounds

4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide
CID 44514827
4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide
CID 11025458
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
2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide
CID 56837320
N-hydroxy-4-[[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetyl]amino]benzeneamine oxide
CID 163173150
N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide
CID 18804201
[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70795288
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057262
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 54200046
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 58013640
[(1R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70451170

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide?
The IUPAC name of N-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide (CID 163148538) is N-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide.
What is the SMILES notation for N-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide?
The canonical SMILES for N-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](CNC(=O)c1ccc([NH+]([O-])O)o1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of N-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide?
The InChIKey is MLXYZLORBCYBBS-DJEPCVJESA-N. The full InChI is InChI=1S/C17H24N2O9/c1-16(2)25-11-9(7-18-14(20)8-5-6-10(23-8)19(21)22)24-15-13(12(11)26-16)27-17(3,4)28-15/h5-6,9,11-13,15,19,21H,7H2,1-4H3,(H,18,20)/t9-,11+,12-,13-,15-/m1/s1.
What are the key properties of N-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide?
N-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide has a molecular weight of 400.38 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide is sourced from PubChem (CID 163148538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).