[(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate

C21H42O7Si — CID 135028262

IUPAC[(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate
SMILESC=C[C@@H](OCOCCOC)[C@H](C)OC(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O
InChIInChI=1S/C21H42O7Si/c1-10-18(26-15-25-14-13-24-7)17(3)27-20(23)12-11-19(16(2)22)28-29(8,9)21(4,5)6/h10,16-19,22H,1,11-15H2,2-9H3/t16-,17-,18+,19+/m0/s1
InChIKeyDCGDHPRXMPJLLC-INDMIFKZSA-N
MW434.65 g/mol
LogP3.66
Rot. Bonds15

About [(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate

[(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate (PubChem CID 135028262) has the molecular formula C21H42O7Si and a molecular weight of 434.65 g/mol. Its IUPAC name is [(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate.

Molecular Properties

Compound Name[(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate
PubChem CID135028262
Molecular FormulaC21H42O7Si
Molecular Weight434.65 g/mol
Exact Mass434.27
IUPAC Name[(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate
SMILESC=C[C@@H](OCOCCOC)[C@H](C)OC(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O
InChIInChI=1S/C21H42O7Si/c1-10-18(26-15-25-14-13-24-7)17(3)27-20(23)12-11-19(16(2)22)28-29(8,9)21(4,5)6/h10,16-19,22H,1,11-15H2,2-9H3/t16-,17-,18+,19+/m0/s1
InChIKeyDCGDHPRXMPJLLC-INDMIFKZSA-N
XLogP3.66
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate
CID 135027951
[(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate
CID 11801215
methyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate
CID 15932572
methyl 6-[(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate
CID 67858604
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoct-6-enoate
CID 10018686
ethyl (2S,5R)-2-hydroxy-4-methylidene-5-(2-trimethylsilylethoxymethoxy)hexanoate
CID 10687057
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 11012955
3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 11443744
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropanoic acid
CID 11530591
[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate
CID 24770703
methyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-enoate
CID 101895595
3-(2-methoxyethoxymethoxy)pent-4-en-2-yl (5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxybutanoyloxy)hexanoate
CID 101899447

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate?
The IUPAC name of [(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate (CID 135028262) is [(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate.
What is the SMILES notation for [(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate?
The canonical SMILES for [(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate is C=C[C@@H](OCOCCOC)[C@H](C)OC(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O.
What is the InChIKey of [(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate?
The InChIKey is DCGDHPRXMPJLLC-INDMIFKZSA-N. The full InChI is InChI=1S/C21H42O7Si/c1-10-18(26-15-25-14-13-24-7)17(3)27-20(23)12-11-19(16(2)22)28-29(8,9)21(4,5)6/h10,16-19,22H,1,11-15H2,2-9H3/t16-,17-,18+,19+/m0/s1.
What are the key properties of [(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate?
[(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate has a molecular weight of 434.65 g/mol, XLogP of 3.66, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate is sourced from PubChem (CID 135028262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).