[(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

C28H50O10Si — CID 135027951

IUPAC[(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
SMILESC=CC(=O)O[C@H](C)CC(=O)O[C@@H](C)[C@@H](CCC(=O)O[C@@H](C)[C@@H](C=C)OCOCCOC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O10Si/c1-12-23(34-19-33-17-16-32-9)21(4)36-26(30)15-14-24(38-39(10,11)28(6,7)8)22(5)37-27(31)18-20(3)35-25(29)13-2/h12-13,20-24H,1-2,14-19H2,3-11H3/t20-,21+,22+,23-,24-/m1/s1
InChIKeyPFAOLHUHJLWLSP-OYTPZHDJSA-N
MW574.78 g/mol
LogP4.72
Rot. Bonds20

About [(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

[(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 (PubChem CID 135027951) has the molecular formula C28H50O10Si and a molecular weight of 574.78 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-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate.

Molecular Properties

Compound Name[(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
PubChem CID135027951
Molecular FormulaC28H50O10Si
Molecular Weight574.78 g/mol
Exact Mass574.32
IUPAC Name[(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
SMILESC=CC(=O)O[C@H](C)CC(=O)O[C@@H](C)[C@@H](CCC(=O)O[C@@H](C)[C@@H](C=C)OCOCCOC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O10Si/c1-12-23(34-19-33-17-16-32-9)21(4)36-26(30)15-14-24(38-39(10,11)28(6,7)8)22(5)37-27(31)18-20(3)35-25(29)13-2/h12-13,20-24H,1-2,14-19H2,3-11H3/t20-,21+,22+,23-,24-/m1/s1
InChIKeyPFAOLHUHJLWLSP-OYTPZHDJSA-N
XLogP4.72
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.78
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

methyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenylidene-4-(methoxymethoxy)-6-methylhept-6-enoate
CID 24939031
(4R,5S,6S)-6-[(Z,3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(methoxymethoxy)hept-1-enyl]-4-methoxy-5-(methoxymethoxy)oxan-2-one
CID 101889701
(4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione
CID 135027952
[(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate
CID 135028262
(R)-ethyl 4-((2S,3R)-3-((tert-butyldimethylsilyloxy)methyl)oxiran-2-yl)-4-(methoxymethoxy)-2-methylenebutanoate
CID 57522091
Tert-butyl 2-[acetyloxy-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-1,3-dioxolan-4-yl]methyl]prop-2-enoate
CID 69670018
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 11012955
[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate
CID 24770705
ethyl 4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate
CID 71522253
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
3-(2-methoxyethoxymethoxy)pent-4-en-2-yl (5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxybutanoyloxy)hexanoate
CID 101899449

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-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate?
The IUPAC name of [(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) is [(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.
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-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate?
The canonical SMILES for [(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 is C=CC(=O)O[C@H](C)CC(=O)O[C@@H](C)[C@@H](CCC(=O)O[C@@H](C)[C@@H](C=C)OCOCCOC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(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?
The InChIKey is PFAOLHUHJLWLSP-OYTPZHDJSA-N. The full InChI is InChI=1S/C28H50O10Si/c1-12-23(34-19-33-17-16-32-9)21(4)36-26(30)15-14-24(38-39(10,11)28(6,7)8)22(5)37-27(31)18-20(3)35-25(29)13-2/h12-13,20-24H,1-2,14-19H2,3-11H3/t20-,21+,22+,23-,24-/m1/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-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate?
[(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 has a molecular weight of 574.78 g/mol, XLogP of 4.72, 20 rotatable bonds, 0 hydrogen bond donors, and 10 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-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate is sourced from PubChem (CID 135027951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).