(E)-N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylprop-2-en-1-imine oxide

C20H27NO5 — CID 10546526

IUPAC(E)-N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylprop-2-en-1-imine oxide
SMILESCC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@@H]2C/[N+]([O-])=C/C=C/c2ccccc2)O1
InChIInChI=1S/C20H27NO5/c1-19(2)23-14-17(25-19)18-16(24-20(3,4)26-18)13-21(22)12-8-11-15-9-6-5-7-10-15/h5-12,16-18H,13-14H2,1-4H3/b11-8+,21-12-/t16-,17-,18+/m1/s1
InChIKeyGSSWGSXULUISOP-NPCAPLQFSA-N
MW361.44 g/mol
LogP2.95
Rot. Bonds5

About (E)-N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylprop-2-en-1-imine oxide

(E)-N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylprop-2-en-1-imine oxide (PubChem CID 10546526) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is (E)-N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylprop-2-en-1-imine oxide.

Molecular Properties

Compound Name(E)-N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylprop-2-en-1-imine oxide
PubChem CID10546526
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name(E)-N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylprop-2-en-1-imine oxide
SMILESCC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@@H]2C/[N+]([O-])=C/C=C/c2ccccc2)O1
InChIInChI=1S/C20H27NO5/c1-19(2)23-14-17(25-19)18-16(24-20(3,4)26-18)13-21(22)12-8-11-15-9-6-5-7-10-15/h5-12,16-18H,13-14H2,1-4H3/b11-8+,21-12-/t16-,17-,18+/m1/s1
InChIKeyGSSWGSXULUISOP-NPCAPLQFSA-N
XLogP2.95
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylprop-2-en-1-imine oxide?
The IUPAC name of (E)-N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylprop-2-en-1-imine oxide (CID 10546526) is (E)-N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylprop-2-en-1-imine oxide.
What is the SMILES notation for (E)-N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylprop-2-en-1-imine oxide?
The canonical SMILES for (E)-N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylprop-2-en-1-imine oxide is CC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@@H]2C/[N+]([O-])=C/C=C/c2ccccc2)O1.
What is the InChIKey of (E)-N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylprop-2-en-1-imine oxide?
The InChIKey is GSSWGSXULUISOP-NPCAPLQFSA-N. The full InChI is InChI=1S/C20H27NO5/c1-19(2)23-14-17(25-19)18-16(24-20(3,4)26-18)13-21(22)12-8-11-15-9-6-5-7-10-15/h5-12,16-18H,13-14H2,1-4H3/b11-8+,21-12-/t16-,17-,18+/m1/s1.
What are the key properties of (E)-N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylprop-2-en-1-imine oxide?
(E)-N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylprop-2-en-1-imine oxide has a molecular weight of 361.44 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylprop-2-en-1-imine oxide is sourced from PubChem (CID 10546526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).