tert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate

C35H58O7Si — CID 23584830

IUPACtert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate
SMILESCC[Si](CC)(CC)O[C@@H](CC/C(C)=C/COCc1ccc(OC)cc1)/C(C)=C\C[C@@H]1O[C@@]1(C)[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C35H58O7Si/c1-11-43(12-2,13-3)42-30(20-14-26(4)22-23-39-25-28-16-18-29(38-10)19-17-28)27(5)15-21-32-35(9,40-32)31(36)24-33(37)41-34(6,7)8/h15-19,22,30-32,36H,11-14,20-21,23-25H2,1-10H3/b26-22+,27-15-/t30-,31+,32-,35-/m0/s1
InChIKeyHOBYDFMNDMDFNW-WGYKIGPCSA-N
MW618.93 g/mol
LogP7.92
Rot. Bonds19

About tert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate

tert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate (PubChem CID 23584830) has the molecular formula C35H58O7Si and a molecular weight of 618.93 g/mol. Its IUPAC name is tert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate
PubChem CID23584830
Molecular FormulaC35H58O7Si
Molecular Weight618.93 g/mol
Exact Mass618.40
IUPAC Nametert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate
SMILESCC[Si](CC)(CC)O[C@@H](CC/C(C)=C/COCc1ccc(OC)cc1)/C(C)=C\C[C@@H]1O[C@@]1(C)[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C35H58O7Si/c1-11-43(12-2,13-3)42-30(20-14-26(4)22-23-39-25-28-16-18-29(38-10)19-17-28)27(5)15-21-32-35(9,40-32)31(36)24-33(37)41-34(6,7)8/h15-19,22,30-32,36H,11-14,20-21,23-25H2,1-10H3/b26-22+,27-15-/t30-,31+,32-,35-/m0/s1
InChIKeyHOBYDFMNDMDFNW-WGYKIGPCSA-N
XLogP7.92
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.93
LogP ≤ 57.92
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate with MolForge

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Related Compounds

methyl (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-6-methyloct-6-enoate
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CID 102467318
tert-butyl (3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanoate
CID 11278776
tert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate
CID 11250924
methyl (E,2S,3R)-7-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3-triethylsilyloxyhept-4-enoate
CID 10895412
ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate
CID 102350335
methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate
CID 132580515
tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane
CID 66938059
tert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane
CID 66552630
2,6-dimethyl-8-phenylmethoxyocta-1,6-dien-3-ol
CID 70556140
2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol
CID 71340836
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpent-3-en-2-ol
CID 25257485

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate?
The IUPAC name of tert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate (CID 23584830) is tert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate.
What is the SMILES notation for tert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate?
The canonical SMILES for tert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate is CC[Si](CC)(CC)O[C@@H](CC/C(C)=C/COCc1ccc(OC)cc1)/C(C)=C\C[C@@H]1O[C@@]1(C)[C@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate?
The InChIKey is HOBYDFMNDMDFNW-WGYKIGPCSA-N. The full InChI is InChI=1S/C35H58O7Si/c1-11-43(12-2,13-3)42-30(20-14-26(4)22-23-39-25-28-16-18-29(38-10)19-17-28)27(5)15-21-32-35(9,40-32)31(36)24-33(37)41-34(6,7)8/h15-19,22,30-32,36H,11-14,20-21,23-25H2,1-10H3/b26-22+,27-15-/t30-,31+,32-,35-/m0/s1.
What are the key properties of tert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate?
tert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate has a molecular weight of 618.93 g/mol, XLogP of 7.92, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate is sourced from PubChem (CID 23584830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).