methyl (2S)-2-[(2S,3S)-2-[(2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6-methylocta-2,6-dien-2-yl]-3-methyl-3,4-dihydro-2H-pyran-6-yl]-2-[(4-methoxyphenyl)methoxy]butanoate

C36H58O6Si — CID 25209768

IUPACmethyl (2S)-2-[(2S,3S)-2-[(2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6-methylocta-2,6-dien-2-yl]-3-methyl-3,4-dihydro-2H-pyran-6-yl]-2-[(4-methoxyphenyl)methoxy]butanoate
SMILESC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C(\C)[C@H]1OC([C@](CC)(OCc2ccc(OC)cc2)C(=O)OC)=CC[C@@H]1C)CC
InChIInChI=1S/C36H58O6Si/c1-14-25(4)33(42-43(12,13)35(7,8)9)29(15-2)23-27(6)32-26(5)17-22-31(41-32)36(16-3,34(37)39-11)40-24-28-18-20-30(38-10)21-19-28/h14,18-23,26,29,32-33H,15-17,24H2,1-13H3/b25-14+,27-23+/t26-,29-,32-,33-,36-/m0/s1
InChIKeyQUISSRTXYZFDMS-ZPHLKREOSA-N
MW614.94 g/mol
LogP9.17
Rot. Bonds14

About methyl (2S)-2-[(2S,3S)-2-[(2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6-methylocta-2,6-dien-2-yl]-3-methyl-3,4-dihydro-2H-pyran-6-yl]-2-[(4-methoxyphenyl)methoxy]butanoate

methyl (2S)-2-[(2S,3S)-2-[(2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6-methylocta-2,6-dien-2-yl]-3-methyl-3,4-dihydro-2H-pyran-6-yl]-2-[(4-methoxyphenyl)methoxy]butanoate (PubChem CID 25209768) has the molecular formula C36H58O6Si and a molecular weight of 614.94 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,3S)-2-[(2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6-methylocta-2,6-dien-2-yl]-3-methyl-3,4-dihydro-2H-pyran-6-yl]-2-[(4-methoxyphenyl)methoxy]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,3S)-2-[(2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6-methylocta-2,6-dien-2-yl]-3-methyl-3,4-dihydro-2H-pyran-6-yl]-2-[(4-methoxyphenyl)methoxy]butanoate
PubChem CID25209768
Molecular FormulaC36H58O6Si
Molecular Weight614.94 g/mol
Exact Mass614.40
IUPAC Namemethyl (2S)-2-[(2S,3S)-2-[(2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6-methylocta-2,6-dien-2-yl]-3-methyl-3,4-dihydro-2H-pyran-6-yl]-2-[(4-methoxyphenyl)methoxy]butanoate
SMILESC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C(\C)[C@H]1OC([C@](CC)(OCc2ccc(OC)cc2)C(=O)OC)=CC[C@@H]1C)CC
InChIInChI=1S/C36H58O6Si/c1-14-25(4)33(42-43(12,13)35(7,8)9)29(15-2)23-27(6)32-26(5)17-22-31(41-32)36(16-3,34(37)39-11)40-24-28-18-20-30(38-10)21-19-28/h14,18-23,26,29,32-33H,15-17,24H2,1-13H3/b25-14+,27-23+/t26-,29-,32-,33-,36-/m0/s1
InChIKeyQUISSRTXYZFDMS-ZPHLKREOSA-N
XLogP9.17
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.94
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(2S,3S)-2-[(2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6-methylocta-2,6-dien-2-yl]-3-methyl-3,4-dihydro-2H-pyran-6-yl]-2-[(4-methoxyphenyl)methoxy]butanoate with MolForge

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Related Compounds

(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-ol
CID 56647550
methyl 2-[(4-methoxyphenyl)methoxy]-2-methylpropanoate
CID 59570909
methyl (2R,3S,5E,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-8-[(1R)-1-[(4-methoxyphenyl)methoxy]propyl]-3,4,7,8-tetrahydro-2H-oxocine-2-carboxylate
CID 46702465
methyl (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-[(2R)-oxiran-2-yl]propanoate
CID 99772362
methyl (3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methylamino]-4-methylpentanoate
CID 91400934
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897
tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane
CID 66938059
tert-butyl-[(Z,1R,2R,3S,4R)-1-ethyl-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-5-trimethylsilyloxyhept-5-enoxy]-dimethylsilane
CID 11827311
tert-butyl-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-[(2R)-oxiran-2-yl]ethoxy]-dimethylsilane
CID 11393604
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one
CID 10952081
methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate
CID 52951078

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S,3S)-2-[(2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6-methylocta-2,6-dien-2-yl]-3-methyl-3,4-dihydro-2H-pyran-6-yl]-2-[(4-methoxyphenyl)methoxy]butanoate?
The IUPAC name of methyl (2S)-2-[(2S,3S)-2-[(2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6-methylocta-2,6-dien-2-yl]-3-methyl-3,4-dihydro-2H-pyran-6-yl]-2-[(4-methoxyphenyl)methoxy]butanoate (CID 25209768) is methyl (2S)-2-[(2S,3S)-2-[(2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6-methylocta-2,6-dien-2-yl]-3-methyl-3,4-dihydro-2H-pyran-6-yl]-2-[(4-methoxyphenyl)methoxy]butanoate.
What is the SMILES notation for methyl (2S)-2-[(2S,3S)-2-[(2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6-methylocta-2,6-dien-2-yl]-3-methyl-3,4-dihydro-2H-pyran-6-yl]-2-[(4-methoxyphenyl)methoxy]butanoate?
The canonical SMILES for methyl (2S)-2-[(2S,3S)-2-[(2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6-methylocta-2,6-dien-2-yl]-3-methyl-3,4-dihydro-2H-pyran-6-yl]-2-[(4-methoxyphenyl)methoxy]butanoate is C/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C(\C)[C@H]1OC([C@](CC)(OCc2ccc(OC)cc2)C(=O)OC)=CC[C@@H]1C)CC.
What is the InChIKey of methyl (2S)-2-[(2S,3S)-2-[(2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6-methylocta-2,6-dien-2-yl]-3-methyl-3,4-dihydro-2H-pyran-6-yl]-2-[(4-methoxyphenyl)methoxy]butanoate?
The InChIKey is QUISSRTXYZFDMS-ZPHLKREOSA-N. The full InChI is InChI=1S/C36H58O6Si/c1-14-25(4)33(42-43(12,13)35(7,8)9)29(15-2)23-27(6)32-26(5)17-22-31(41-32)36(16-3,34(37)39-11)40-24-28-18-20-30(38-10)21-19-28/h14,18-23,26,29,32-33H,15-17,24H2,1-13H3/b25-14+,27-23+/t26-,29-,32-,33-,36-/m0/s1.
What are the key properties of methyl (2S)-2-[(2S,3S)-2-[(2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6-methylocta-2,6-dien-2-yl]-3-methyl-3,4-dihydro-2H-pyran-6-yl]-2-[(4-methoxyphenyl)methoxy]butanoate?
methyl (2S)-2-[(2S,3S)-2-[(2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6-methylocta-2,6-dien-2-yl]-3-methyl-3,4-dihydro-2H-pyran-6-yl]-2-[(4-methoxyphenyl)methoxy]butanoate has a molecular weight of 614.94 g/mol, XLogP of 9.17, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S,3S)-2-[(2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6-methylocta-2,6-dien-2-yl]-3-methyl-3,4-dihydro-2H-pyran-6-yl]-2-[(4-methoxyphenyl)methoxy]butanoate is sourced from PubChem (CID 25209768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).