(E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine

C27H34N2O5 — CID 134874892

IUPAC(E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](/C=N/N3CCCC3)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C27H34N2O5/c1-27(2)33-25-24(31-19-21-13-7-4-8-14-21)23(32-26(25)34-27)22(17-28-29-15-9-10-16-29)30-18-20-11-5-3-6-12-20/h3-8,11-14,17,22-26H,9-10,15-16,18-19H2,1-2H3/b28-17+/t22-,23-,24+,25-,26-/m1/s1
InChIKeyXPLZQIHBFCNUBP-UCFOZUHLSA-N
MW466.58 g/mol
LogP4.12
Rot. Bonds9

About (E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine

(E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine (PubChem CID 134874892) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is (E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine.

Molecular Properties

Compound Name(E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine
PubChem CID134874892
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name(E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](/C=N/N3CCCC3)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C27H34N2O5/c1-27(2)33-25-24(31-19-21-13-7-4-8-14-21)23(32-26(25)34-27)22(17-28-29-15-9-10-16-29)30-18-20-11-5-3-6-12-20/h3-8,11-14,17,22-26H,9-10,15-16,18-19H2,1-2H3/b28-17+/t22-,23-,24+,25-,26-/m1/s1
InChIKeyXPLZQIHBFCNUBP-UCFOZUHLSA-N
XLogP4.12
TPSA61.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine with MolForge

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Related Compounds

(1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-pyrrolidin-1-yliminoethanol
CID 10926911
(E,2R)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanimine
CID 134874952
(E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine
CID 134875011
(1S,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-pyrrolidin-1-yliminoethanol
CID 134923261
[2-acetyloxy-6-[(Z)-(dimethylhydrazinylidene)methyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 6152359
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanimine
CID 174341425
[2-Acetyloxy-6-[(dimethylhydrazinylidene)methyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 321458
4,5-Bis(benzyloxy)-6-[(E)-(dimethylhydrazinylidene)methyl]oxane-2,3-diyl diacetate
CID 9555226
[(2R,3R,4R,5R,6S)-2-acetyloxy-6-[(E)-(dimethylhydrazinylidene)methyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 92261854
[(2R,3S,4R,5R,6S)-2-acetyloxy-6-[(E)-(dimethylhydrazinylidene)methyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 92261855
[(2R,3R,4R,5R,6S)-2-acetyloxy-6-[(Z)-(dimethylhydrazinylidene)methyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 93488666
[(2R,3S,4R,5R,6S)-2-acetyloxy-6-[(Z)-(dimethylhydrazinylidene)methyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 93488667

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine?
The IUPAC name of (E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine (CID 134874892) is (E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine.
What is the SMILES notation for (E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine?
The canonical SMILES for (E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine is CC1(C)O[C@H]2O[C@H]([C@@H](/C=N/N3CCCC3)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine?
The InChIKey is XPLZQIHBFCNUBP-UCFOZUHLSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-27(2)33-25-24(31-19-21-13-7-4-8-14-21)23(32-26(25)34-27)22(17-28-29-15-9-10-16-29)30-18-20-11-5-3-6-12-20/h3-8,11-14,17,22-26H,9-10,15-16,18-19H2,1-2H3/b28-17+/t22-,23-,24+,25-,26-/m1/s1.
What are the key properties of (E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine?
(E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine has a molecular weight of 466.58 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine is sourced from PubChem (CID 134874892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).