(E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal

C23H33NO6 — CID 135063082

IUPAC(E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
SMILESCO/C(=C/C=O)C([C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)N(C)Cc1ccccc1
InChIInChI=1S/C23H33NO6/c1-22(2)27-15-18(28-22)20-21(30-23(3,4)29-20)19(17(26-6)12-13-25)24(5)14-16-10-8-7-9-11-16/h7-13,18-21H,14-15H2,1-6H3/b17-12+/t18-,19?,20-,21-/m1/s1
InChIKeyIKCJHQMTTWUBGH-MCHLFJTPSA-N
MW419.52 g/mol
LogP2.89
Rot. Bonds8

About (E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal

(E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal (PubChem CID 135063082) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is (E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal.

Molecular Properties

Compound Name(E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
PubChem CID135063082
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Name(E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
SMILESCO/C(=C/C=O)C([C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)N(C)Cc1ccccc1
InChIInChI=1S/C23H33NO6/c1-22(2)27-15-18(28-22)20-21(30-23(3,4)29-20)19(17(26-6)12-13-25)24(5)14-16-10-8-7-9-11-16/h7-13,18-21H,14-15H2,1-6H3/b17-12+/t18-,19?,20-,21-/m1/s1
InChIKeyIKCJHQMTTWUBGH-MCHLFJTPSA-N
XLogP2.89
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11418299
(2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one
CID 14133093
[(3S,3aR,6R,6aS)-6-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium
CID 101850750
(E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134835855
(Z,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-2-enal
CID 134836022
(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134836023
(E,4S)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134836025
(E,4S,5S)-4-[benzyl(methyl)amino]-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxypent-2-enal
CID 134836303
(2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol
CID 134969948
N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 135062661
(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-trimethylsilylethoxy)but-2-enal
CID 135063070

Frequently Asked Questions

What is the IUPAC name of (E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal?
The IUPAC name of (E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal (CID 135063082) is (E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal.
What is the SMILES notation for (E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal?
The canonical SMILES for (E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal is CO/C(=C/C=O)C([C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)N(C)Cc1ccccc1.
What is the InChIKey of (E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal?
The InChIKey is IKCJHQMTTWUBGH-MCHLFJTPSA-N. The full InChI is InChI=1S/C23H33NO6/c1-22(2)27-15-18(28-22)20-21(30-23(3,4)29-20)19(17(26-6)12-13-25)24(5)14-16-10-8-7-9-11-16/h7-13,18-21H,14-15H2,1-6H3/b17-12+/t18-,19?,20-,21-/m1/s1.
What are the key properties of (E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal?
(E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal has a molecular weight of 419.52 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal is sourced from PubChem (CID 135063082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).