N-[(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanimine oxide

C25H33NO5Si — CID 101046340

IUPACN-[(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanimine oxide
SMILESC=[N+]([O-])C1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C25H33NO5Si/c1-24(2,3)32(18-13-9-7-10-14-18,19-15-11-8-12-16-19)28-17-20-21-22(23(29-20)26(6)27)31-25(4,5)30-21/h7-16,20-23H,6,17H2,1-5H3/t20?,21-,22-,23?/m1/s1
InChIKeyFAFMOHPKCZLPAK-JKYAZJQKSA-N
MW455.63 g/mol
LogP3.02
Rot. Bonds6

About N-[(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanimine oxide

N-[(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanimine oxide (PubChem CID 101046340) has the molecular formula C25H33NO5Si and a molecular weight of 455.63 g/mol. Its IUPAC name is N-[(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanimine oxide.

Molecular Properties

Compound NameN-[(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanimine oxide
PubChem CID101046340
Molecular FormulaC25H33NO5Si
Molecular Weight455.63 g/mol
Exact Mass455.21
IUPAC NameN-[(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanimine oxide
SMILESC=[N+]([O-])C1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C25H33NO5Si/c1-24(2,3)32(18-13-9-7-10-14-18,19-15-11-8-12-16-19)28-17-20-21-22(23(29-20)26(6)27)31-25(4,5)30-21/h7-16,20-23H,6,17H2,1-5H3/t20?,21-,22-,23?/m1/s1
InChIKeyFAFMOHPKCZLPAK-JKYAZJQKSA-N
XLogP3.02
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanimine oxide?
The IUPAC name of N-[(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanimine oxide (CID 101046340) is N-[(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanimine oxide.
What is the SMILES notation for N-[(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanimine oxide?
The canonical SMILES for N-[(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanimine oxide is C=[N+]([O-])C1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of N-[(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanimine oxide?
The InChIKey is FAFMOHPKCZLPAK-JKYAZJQKSA-N. The full InChI is InChI=1S/C25H33NO5Si/c1-24(2,3)32(18-13-9-7-10-14-18,19-15-11-8-12-16-19)28-17-20-21-22(23(29-20)26(6)27)31-25(4,5)30-21/h7-16,20-23H,6,17H2,1-5H3/t20?,21-,22-,23?/m1/s1.
What are the key properties of N-[(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanimine oxide?
N-[(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanimine oxide has a molecular weight of 455.63 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanimine oxide is sourced from PubChem (CID 101046340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).