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

C16H32O6Si — CID 11002564

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

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

(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hex-2-enoic acid (PubChem CID 11002564) has the molecular formula C16H32O6Si and a molecular weight of 348.51 g/mol. Its IUPAC name is (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hex-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hex-2-enoic acid
PubChem CID11002564
Molecular FormulaC16H32O6Si
Molecular Weight348.51 g/mol
Exact Mass348.20
IUPAC Name(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hex-2-enoic acid
SMILESCOCCOCO[C@H](/C=C/C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O6Si/c1-13(22-23(6,7)16(2,3)4)14(8-9-15(17)18)21-12-20-11-10-19-5/h8-9,13-14H,10-12H2,1-7H3,(H,17,18)/b9-8+/t13-,14+/m0/s1
InChIKeyKSUSCCCQMDHGOM-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

Ethyl-(4S,6-octadienoate
CID 5468988
(E,4R)-4-(methoxymethoxy)-4-methyl-5-tri(propan-2-yl)silyloxypent-2-enal
CID 11484331
(2E,4Z,6E,8E,10E,12S,13S,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12-(methoxymethoxy)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid
CID 11650181
(2E,4E,6E,8E,10E,12S,13S,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12-(methoxymethoxy)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid
CID 11685860
ethyl (E)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11727653
(4R,5S,E)-4-((tert-Butyldimethylsilyl)oxy)-5-((2-methoxyethoxy)methoxy)hex-2-enoic acid
CID 54592110
(2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one
CID 101383048
6-[2-(tert-Butyldimethylsilanyloxy)ethyl]-5-(2-methoxyethoxymethoxy)-5,6-dihydropyran-2-one
CID 101520627
(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)-3,4-dihydro-2H-oxepin-7-one
CID 101576211
ethyl (E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)hept-2-enoate
CID 134842529
(E,4S)-4-(methoxymethoxy)-4-methyl-5-tri(propan-2-yl)silyloxypent-2-enal
CID 134939181
(4R,5E,7S)-7-(methoxymethoxy)-7-methyl-8-tri(propan-2-yl)silyloxyocta-1,5-dien-4-ol
CID 134939182

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hex-2-enoic acid?
The IUPAC name of (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hex-2-enoic acid (CID 11002564) is (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hex-2-enoic acid.
What is the SMILES notation for (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hex-2-enoic acid?
The canonical SMILES for (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hex-2-enoic acid is COCCOCO[C@H](/C=C/C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hex-2-enoic acid?
The InChIKey is KSUSCCCQMDHGOM-NYCDYWJRSA-N. The full InChI is InChI=1S/C16H32O6Si/c1-13(22-23(6,7)16(2,3)4)14(8-9-15(17)18)21-12-20-11-10-19-5/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)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hex-2-enoic acid?
(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(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)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hex-2-enoic acid is sourced from PubChem (CID 11002564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).