(E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)hex-2-enoic acid

C16H32O6Si — CID 54592110

IUPAC(E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)hex-2-enoic acid
SMILESCOCCOCO[C@@H](C)[C@@H](/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O6Si/c1-13(21-12-20-11-10-19-5)14(8-9-15(17)18)22-23(6,7)16(2,3)4/h8-9,13-14H,10-12H2,1-7H3,(H,17,18)/b9-8+/t13-,14+/m0/s1
InChIKeyFEPOPQHWOLPKMS-NYCDYWJRSA-N
MW348.51 g/mol
LogP3.04
Rot. Bonds11

About (E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)hex-2-enoic acid

(E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)hex-2-enoic acid (PubChem CID 54592110) has the molecular formula C16H32O6Si and a molecular weight of 348.51 g/mol. Its IUPAC name is (E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)hex-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)hex-2-enoic acid
PubChem CID54592110
Molecular FormulaC16H32O6Si
Molecular Weight348.51 g/mol
Exact Mass348.20
IUPAC Name(E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)hex-2-enoic acid
SMILESCOCCOCO[C@@H](C)[C@@H](/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O6Si/c1-13(21-12-20-11-10-19-5)14(8-9-15(17)18)22-23(6,7)16(2,3)4/h8-9,13-14H,10-12H2,1-7H3,(H,17,18)/b9-8+/t13-,14+/m0/s1
InChIKeyFEPOPQHWOLPKMS-NYCDYWJRSA-N
XLogP3.04
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5S,E)-5-((tert-Butyldimethylsilyl)oxy)-4-((2-methoxyethoxy)methoxy)hex-2-enoic acid
CID 11002564
(2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one
CID 101383048
ethyl (E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)hept-2-enoate
CID 134842529
[(3S,4S)-3-(methoxymethoxy)-6-methylhepta-1,5-dien-4-yl] (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate
CID 135023648
(E,4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid
CID 89996214
(4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid
CID 123369456
ethyl (2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)octa-2,6-dienoate
CID 10316378
ethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)octa-2,6-dienoate
CID 10383792
ethyl (E,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2-trimethylsilylethoxymethoxy)hex-2-enoate
CID 10645731
ethyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hex-2-enoate
CID 11164773
(2R)-2-[(1E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methylhexa-1,5-dienyl]-2,3-dihydropyran-6-one
CID 11166221
(Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid
CID 11430245

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)hex-2-enoic acid?
The IUPAC name of (E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)hex-2-enoic acid (CID 54592110) is (E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)hex-2-enoic acid.
What is the SMILES notation for (E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)hex-2-enoic acid?
The canonical SMILES for (E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)hex-2-enoic acid is COCCOCO[C@@H](C)[C@@H](/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)hex-2-enoic acid?
The InChIKey is FEPOPQHWOLPKMS-NYCDYWJRSA-N. The full InChI is InChI=1S/C16H32O6Si/c1-13(21-12-20-11-10-19-5)14(8-9-15(17)18)22-23(6,7)16(2,3)4/h8-9,13-14H,10-12H2,1-7H3,(H,17,18)/b9-8+/t13-,14+/m0/s1.
What are the key properties of (E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)hex-2-enoic acid?
(E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)hex-2-enoic acid has a molecular weight of 348.51 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)hex-2-enoic acid is sourced from PubChem (CID 54592110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).