N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanimine oxide

C30H41NO7Si — CID 11203714

IUPACN-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanimine oxide
SMILESCC1(C)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@H](/[N+]([O-])=C/CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C30H41NO7Si/c1-28(2,3)39(21-14-10-8-11-15-21,22-16-12-9-13-17-22)34-19-18-31(32)27-26-25(37-30(6,7)38-26)24(35-27)23-20-33-29(4,5)36-23/h8-18,23-27H,19-20H2,1-7H3/b31-18-/t23-,24+,25-,26-,27-/m0/s1
InChIKeyPKBZGWKICZRETK-JZVSEMCUSA-N
MW555.74 g/mol
LogP3.54
Rot. Bonds7

About N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanimine oxide

N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanimine oxide (PubChem CID 11203714) has the molecular formula C30H41NO7Si and a molecular weight of 555.74 g/mol. Its IUPAC name is N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanimine oxide.

Molecular Properties

Compound NameN-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanimine oxide
PubChem CID11203714
Molecular FormulaC30H41NO7Si
Molecular Weight555.74 g/mol
Exact Mass555.27
IUPAC NameN-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanimine oxide
SMILESCC1(C)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@H](/[N+]([O-])=C/CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C30H41NO7Si/c1-28(2,3)39(21-14-10-8-11-15-21,22-16-12-9-13-17-22)34-19-18-31(32)27-26-25(37-30(6,7)38-26)24(35-27)23-20-33-29(4,5)36-23/h8-18,23-27H,19-20H2,1-7H3/b31-18-/t23-,24+,25-,26-,27-/m0/s1
InChIKeyPKBZGWKICZRETK-JZVSEMCUSA-N
XLogP3.54
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.74
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanimine oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanimine oxide?
The IUPAC name of N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanimine oxide (CID 11203714) is N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanimine oxide.
What is the SMILES notation for N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanimine oxide?
The canonical SMILES for N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanimine oxide is CC1(C)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@H](/[N+]([O-])=C/CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1.
What is the InChIKey of N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanimine oxide?
The InChIKey is PKBZGWKICZRETK-JZVSEMCUSA-N. The full InChI is InChI=1S/C30H41NO7Si/c1-28(2,3)39(21-14-10-8-11-15-21,22-16-12-9-13-17-22)34-19-18-31(32)27-26-25(37-30(6,7)38-26)24(35-27)23-20-33-29(4,5)36-23/h8-18,23-27H,19-20H2,1-7H3/b31-18-/t23-,24+,25-,26-,27-/m0/s1.
What are the key properties of N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanimine oxide?
N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanimine oxide has a molecular weight of 555.74 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanimine oxide is sourced from PubChem (CID 11203714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).