methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate

C37H68O8Si2 — CID 134969816

IUPACmethyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate
SMILESCC[Si](CC)(CC)O[C@H]([C@@H](C)[C@H](O)[C@@H](O)C(=O)OC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C37H68O8Si2/c1-16-47(17-2,18-3)45-35(27(6)32(38)33(39)36(40)42-13)28(7)34(44-46(14,15)37(9,10)11)26(5)23-25(4)29(8)43-24-30-19-21-31(41-12)22-20-30/h19-23,25,27-29,32-35,38-39H,16-18,24H2,1-15H3/b26-23+/t25-,27-,28+,29-,32-,33+,34-,35+/m0/s1
InChIKeyWKKGTTKWJSZOPN-UDYQTHDASA-N
MW697.12 g/mol
LogP8.13
Rot. Bonds20

About methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate

methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate (PubChem CID 134969816) has the molecular formula C37H68O8Si2 and a molecular weight of 697.12 g/mol. Its IUPAC name is methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate.

Molecular Properties

Compound Namemethyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate
PubChem CID134969816
Molecular FormulaC37H68O8Si2
Molecular Weight697.12 g/mol
Exact Mass696.45
IUPAC Namemethyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate
SMILESCC[Si](CC)(CC)O[C@H]([C@@H](C)[C@H](O)[C@@H](O)C(=O)OC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C37H68O8Si2/c1-16-47(17-2,18-3)45-35(27(6)32(38)33(39)36(40)42-13)28(7)34(44-46(14,15)37(9,10)11)26(5)23-25(4)29(8)43-24-30-19-21-31(41-12)22-20-30/h19-23,25,27-29,32-35,38-39H,16-18,24H2,1-15H3/b26-23+/t25-,27-,28+,29-,32-,33+,34-,35+/m0/s1
InChIKeyWKKGTTKWJSZOPN-UDYQTHDASA-N
XLogP8.13
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.12
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate with MolForge

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Related Compounds

(3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one
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(4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R,22S)-4,6,8,20-tetrahydroxy-16-methoxy-22-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-5,7,9-trimethyl-1-oxacyclodocosa-11,13-dien-2-one
CID 46231264
(4R,5R,6S,7S,8R,9S,11E,13Z,16S,20R)-4,6,8-trihydroxy-20-[(2S,3R)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-16-methoxy-5,7,9-trimethyl-1-oxacycloicosa-11,13-dien-2-one
CID 46231265
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate
CID 11787712
(3R,4R,6S)-6-(2,2-dibromoethenyl)-4-[dimethyl(phenyl)silyl]-3-[(1S)-1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-one
CID 72711705
methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate
CID 102399784
Ethyl (2r,3s)-2,3-dihydroxy-3-(4-methoxyphenyl)propionate
CID 10681490
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CID 10776420
2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde
CID 59916225
ethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate
CID 123544720
(R)-ethyl 4-((2R,4S,6S)-6-((S)-4-(tert-butyldiphenylsilyloxy)-2-(4-methoxybenzyloxyl)butyl)-4-hydroxytetrahydro-2H-pyran-2-yl)-3-(trimethylsilyloxy)butanoate
CID 131733241

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate?
The IUPAC name of methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate (CID 134969816) is methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate.
What is the SMILES notation for methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate?
The canonical SMILES for methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate is CC[Si](CC)(CC)O[C@H]([C@@H](C)[C@H](O)[C@@H](O)C(=O)OC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)[C@H](C)OCc1ccc(OC)cc1.
What is the InChIKey of methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate?
The InChIKey is WKKGTTKWJSZOPN-UDYQTHDASA-N. The full InChI is InChI=1S/C37H68O8Si2/c1-16-47(17-2,18-3)45-35(27(6)32(38)33(39)36(40)42-13)28(7)34(44-46(14,15)37(9,10)11)26(5)23-25(4)29(8)43-24-30-19-21-31(41-12)22-20-30/h19-23,25,27-29,32-35,38-39H,16-18,24H2,1-15H3/b26-23+/t25-,27-,28+,29-,32-,33+,34-,35+/m0/s1.
What are the key properties of methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate?
methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate has a molecular weight of 697.12 g/mol, XLogP of 8.13, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate is sourced from PubChem (CID 134969816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).