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

C19H25NO6 — CID 11314481

IUPACN-benzyl-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanimine oxide
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=[N+](/[O-])Cc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H25NO6/c1-18(2)23-14-13(11-20(21)10-12-8-6-5-7-9-12)22-17-16(15(14)24-18)25-19(3,4)26-17/h5-9,11,13-17H,10H2,1-4H3/b20-11+/t13-,14+,15+,16-,17-/m1/s1
InChIKeyZWWHPBXOFRCBMM-OWYAICOBSA-N
MW363.41 g/mol
LogP2.16
Rot. Bonds3

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

N-benzyl-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanimine oxide (PubChem CID 11314481) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is N-benzyl-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanimine oxide
PubChem CID11314481
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC NameN-benzyl-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanimine oxide
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=[N+](/[O-])Cc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H25NO6/c1-18(2)23-14-13(11-20(21)10-12-8-6-5-7-9-12)22-17-16(15(14)24-18)25-19(3,4)26-17/h5-9,11,13-17H,10H2,1-4H3/b20-11+/t13-,14+,15+,16-,17-/m1/s1
InChIKeyZWWHPBXOFRCBMM-OWYAICOBSA-N
XLogP2.16
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-[(4S,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 10959557
1-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
CID 10690987
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 42642786
(1S,2R,6R,8R,9S)-8-[(Z)-2-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10675836
(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one
CID 10052794
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(1R,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbaldehyde
CID 11242348
(1S,2R,6S,8S,9R)-N-benzyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124766563
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine
CID 101471911
(1S,2R,6R,8R,9S)-8-[(1E)-buta-1,3-dienyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 132564276
(1S,2R,6R,8R,9S)-8-[(E)-2-methoxyethenyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11055259
[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene-phenylsulfanium chloride
CID 10319190

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanimine oxide (CID 11314481) is N-benzyl-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanimine oxide is CC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=[N+](/[O-])Cc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of N-benzyl-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanimine oxide?
The InChIKey is ZWWHPBXOFRCBMM-OWYAICOBSA-N. The full InChI is InChI=1S/C19H25NO6/c1-18(2)23-14-13(11-20(21)10-12-8-6-5-7-9-12)22-17-16(15(14)24-18)25-19(3,4)26-17/h5-9,11,13-17H,10H2,1-4H3/b20-11+/t13-,14+,15+,16-,17-/m1/s1.
What are the key properties of N-benzyl-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanimine oxide?
N-benzyl-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanimine oxide has a molecular weight of 363.41 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanimine oxide is sourced from PubChem (CID 11314481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).