N-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(4-bromophenyl)methanimine oxide

C19H24BrNO6 — CID 135078464

IUPACN-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(4-bromophenyl)methanimine oxide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](/[N+]([O-])=C/c1ccc(Br)cc1)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H24BrNO6/c1-18(2)23-10-13(25-18)14-15-16(27-19(3,4)26-15)17(24-14)21(22)9-11-5-7-12(20)8-6-11/h5-9,13-17H,10H2,1-4H3/b21-9-/t13-,14-,15+,16+,17-/m1/s1
InChIKeyIGBFNXRWDFIEPT-IFCKHSBVSA-N
MW442.31 g/mol
LogP2.77
Rot. Bonds3

About N-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(4-bromophenyl)methanimine oxide

N-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(4-bromophenyl)methanimine oxide (PubChem CID 135078464) has the molecular formula C19H24BrNO6 and a molecular weight of 442.31 g/mol. Its IUPAC name is N-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(4-bromophenyl)methanimine oxide.

Molecular Properties

Compound NameN-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(4-bromophenyl)methanimine oxide
PubChem CID135078464
Molecular FormulaC19H24BrNO6
Molecular Weight442.31 g/mol
Exact Mass441.08
IUPAC NameN-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(4-bromophenyl)methanimine oxide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](/[N+]([O-])=C/c1ccc(Br)cc1)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H24BrNO6/c1-18(2)23-10-13(25-18)14-15-16(27-19(3,4)26-15)17(24-14)21(22)9-11-5-7-12(20)8-6-11/h5-9,13-17H,10H2,1-4H3/b21-9-/t13-,14-,15+,16+,17-/m1/s1
InChIKeyIGBFNXRWDFIEPT-IFCKHSBVSA-N
XLogP2.77
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(4-bromophenyl)methanimine oxide?
The IUPAC name of N-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(4-bromophenyl)methanimine oxide (CID 135078464) is N-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(4-bromophenyl)methanimine oxide.
What is the SMILES notation for N-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(4-bromophenyl)methanimine oxide?
The canonical SMILES for N-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(4-bromophenyl)methanimine oxide is CC1(C)O[C@@H]2[C@H](O1)[C@H](/[N+]([O-])=C/c1ccc(Br)cc1)O[C@@H]2[C@H]1COC(C)(C)O1.
What is the InChIKey of N-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(4-bromophenyl)methanimine oxide?
The InChIKey is IGBFNXRWDFIEPT-IFCKHSBVSA-N. The full InChI is InChI=1S/C19H24BrNO6/c1-18(2)23-10-13(25-18)14-15-16(27-19(3,4)26-15)17(24-14)21(22)9-11-5-7-12(20)8-6-11/h5-9,13-17H,10H2,1-4H3/b21-9-/t13-,14-,15+,16+,17-/m1/s1.
What are the key properties of N-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(4-bromophenyl)methanimine oxide?
N-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(4-bromophenyl)methanimine oxide has a molecular weight of 442.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(4-bromophenyl)methanimine oxide is sourced from PubChem (CID 135078464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).