(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

C25H41NO5Si — CID 134836303

IUPAC(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
SMILESCO/C(=C/C=O)[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1)N(C)Cc1ccccc1
InChIInChI=1S/C25H41NO5Si/c1-24(2,3)32(8,9)31-23(21-18-29-25(4,5)30-21)22(20(28-7)15-16-27)26(6)17-19-13-11-10-12-14-19/h10-16,21-23H,17-18H2,1-9H3/b20-15+/t21-,22-,23-/m1/s1
InChIKeyRQJMKFGJCXJVEP-GKUFZVHOSA-N
MW463.69 g/mol
LogP4.76
Rot. Bonds10

About (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

(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 (PubChem CID 134836303) has the molecular formula C25H41NO5Si and a molecular weight of 463.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134836303
Molecular FormulaC25H41NO5Si
Molecular Weight463.69 g/mol
Exact Mass463.28
IUPAC Name(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
SMILESCO/C(=C/C=O)[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1)N(C)Cc1ccccc1
InChIInChI=1S/C25H41NO5Si/c1-24(2,3)32(8,9)31-23(21-18-29-25(4,5)30-21)22(20(28-7)15-16-27)26(6)17-19-13-11-10-12-14-19/h10-16,21-23H,17-18H2,1-9H3/b20-15+/t21-,22-,23-/m1/s1
InChIKeyRQJMKFGJCXJVEP-GKUFZVHOSA-N
XLogP4.76
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.69
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal
CID 11316911
(1R)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 44556522
(1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 102165175
[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
2-[[2-Benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane
CID 72752641
2-benzyl-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,6-dihydrooxazin-4-ol
CID 134833764
(E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134835855
[(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane
CID 134836020
(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
N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine
CID 135062071

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO/C(=C/C=O)[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1)N(C)Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is RQJMKFGJCXJVEP-GKUFZVHOSA-N. The full InChI is InChI=1S/C25H41NO5Si/c1-24(2,3)32(8,9)31-23(21-18-29-25(4,5)30-21)22(20(28-7)15-16-27)26(6)17-19-13-11-10-12-14-19/h10-16,21-23H,17-18H2,1-9H3/b20-15+/t21-,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.69 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134836303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).