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-methoxyphenyl)methanimine oxide

C20H27NO7 — CID 135077343

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-methoxyphenyl)methanimine oxide
SMILESCOc1ccc(/C=[N+](\[O-])[C@@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C20H27NO7/c1-19(2)24-11-14(26-19)15-16-17(28-20(3,4)27-16)18(25-15)21(22)10-12-6-8-13(23-5)9-7-12/h6-10,14-18H,11H2,1-5H3/b21-10-/t14-,15-,16+,17+,18-/m1/s1
InChIKeyKCJBAQOVRPRSFO-ZMCXSOSXSA-N
MW393.44 g/mol
LogP2.02
Rot. Bonds4

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-methoxyphenyl)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-methoxyphenyl)methanimine oxide (PubChem CID 135077343) has the molecular formula C20H27NO7 and a molecular weight of 393.44 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-methoxyphenyl)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-methoxyphenyl)methanimine oxide
PubChem CID135077343
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
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-methoxyphenyl)methanimine oxide
SMILESCOc1ccc(/C=[N+](\[O-])[C@@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C20H27NO7/c1-19(2)24-11-14(26-19)15-16-17(28-20(3,4)27-16)18(25-15)21(22)10-12-6-8-13(23-5)9-7-12/h6-10,14-18H,11H2,1-5H3/b21-10-/t14-,15-,16+,17+,18-/m1/s1
InChIKeyKCJBAQOVRPRSFO-ZMCXSOSXSA-N
XLogP2.02
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxyphenyl)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-methoxyphenyl)methanimine oxide (CID 135077343) 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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methanimine oxide is COc1ccc(/C=[N+](\[O-])[C@@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)cc1.
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-methoxyphenyl)methanimine oxide?
The InChIKey is KCJBAQOVRPRSFO-ZMCXSOSXSA-N. The full InChI is InChI=1S/C20H27NO7/c1-19(2)24-11-14(26-19)15-16-17(28-20(3,4)27-16)18(25-15)21(22)10-12-6-8-13(23-5)9-7-12/h6-10,14-18H,11H2,1-5H3/b21-10-/t14-,15-,16+,17+,18-/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-methoxyphenyl)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-methoxyphenyl)methanimine oxide has a molecular weight of 393.44 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-methoxyphenyl)methanimine oxide is sourced from PubChem (CID 135077343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).