S-ethyl (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioate

C32H52O7SSi — CID 131733236

IUPACS-ethyl (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioate
SMILESCCSC(=O)/C=C/C(C)(C)[C@]1(OC)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc2ccccc2)CCC1=O
InChIInChI=1S/C32H52O7SSi/c1-11-40-29(34)19-20-31(6,7)32(35-8)28(33)18-17-26(38-32)21-27(39-41(9,10)30(3,4)5)24(2)37-23-36-22-25-15-13-12-14-16-25/h12-16,19-20,24,26-27H,11,17-18,21-23H2,1-10H3/b20-19+/t24-,26+,27-,32-/m1/s1
InChIKeyRBJZOGDLUJGMEL-HTUMLKRJSA-N
MW608.91 g/mol
LogP7.30
Rot. Bonds15

About S-ethyl (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioate

S-ethyl (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioate (PubChem CID 131733236) has the molecular formula C32H52O7SSi and a molecular weight of 608.91 g/mol. Its IUPAC name is S-ethyl (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioate.

Molecular Properties

Compound NameS-ethyl (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioate
PubChem CID131733236
Molecular FormulaC32H52O7SSi
Molecular Weight608.91 g/mol
Exact Mass608.32
IUPAC NameS-ethyl (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioate
SMILESCCSC(=O)/C=C/C(C)(C)[C@]1(OC)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc2ccccc2)CCC1=O
InChIInChI=1S/C32H52O7SSi/c1-11-40-29(34)19-20-31(6,7)32(35-8)28(33)18-17-26(38-32)21-27(39-41(9,10)30(3,4)5)24(2)37-23-36-22-25-15-13-12-14-16-25/h12-16,19-20,24,26-27H,11,17-18,21-23H2,1-10H3/b20-19+/t24-,26+,27-,32-/m1/s1
InChIKeyRBJZOGDLUJGMEL-HTUMLKRJSA-N
XLogP7.30
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.91
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-ethyl (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioate with MolForge

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Related Compounds

(E)-4-((2S,6S)-6-((2R,3R)-3-(benzyloxymethoxy)-2-(tert-butyldimethylsilyloxy)butyl)-2-methoxy-3-oxo-tetrahydro-2H-pyran-2-yl)-4-methylpent-2-enal
CID 87214192
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal
CID 10952295
(Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one
CID 11285892
methyl (2R,3S)-4-[(2R,4S,5S,6S)-4,6-dimethoxy-6-(2-methyl-1-phenylmethoxypropan-2-yl)-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 11490557
(E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one
CID 14081631
(E,6S)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6R)-6-ethyl-2-phenyl-1,3-dioxan-4-yl]-5,5-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyhept-3-en-2-one
CID 101889265
(2R,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one
CID 135011421
(2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one
CID 135011422
(4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 135021357
[1-[6-(Acetylsulfanylmethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxypropan-2-yl] 4-iodobenzoate
CID 59439994
(E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid
CID 87214112
(E)-4-[(2R,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enal
CID 87214193

Frequently Asked Questions

What is the IUPAC name of S-ethyl (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioate?
The IUPAC name of S-ethyl (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioate (CID 131733236) is S-ethyl (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioate.
What is the SMILES notation for S-ethyl (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioate?
The canonical SMILES for S-ethyl (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioate is CCSC(=O)/C=C/C(C)(C)[C@]1(OC)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc2ccccc2)CCC1=O.
What is the InChIKey of S-ethyl (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioate?
The InChIKey is RBJZOGDLUJGMEL-HTUMLKRJSA-N. The full InChI is InChI=1S/C32H52O7SSi/c1-11-40-29(34)19-20-31(6,7)32(35-8)28(33)18-17-26(38-32)21-27(39-41(9,10)30(3,4)5)24(2)37-23-36-22-25-15-13-12-14-16-25/h12-16,19-20,24,26-27H,11,17-18,21-23H2,1-10H3/b20-19+/t24-,26+,27-,32-/m1/s1.
What are the key properties of S-ethyl (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioate?
S-ethyl (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioate has a molecular weight of 608.91 g/mol, XLogP of 7.30, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioate is sourced from PubChem (CID 131733236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).