ethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate

C41H74O7Si2 — CID 135025520

IUPACethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate
SMILESCCOC(=O)C[C@@H](/C=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H]([C@](C)(CCOCc2ccccc2)OC)CC[C@@]1(C)O[Si](CC)(CC)CC
InChIInChI=1S/C41H74O7Si2/c1-14-45-38(42)30-35(24-23-33(5)31-46-49(12,13)39(6,7)8)29-37-41(10,48-50(15-2,16-3)17-4)26-25-36(47-37)40(9,43-11)27-28-44-32-34-21-19-18-20-22-34/h18-24,33,35-37H,14-17,25-32H2,1-13H3/b24-23+/t33-,35+,36-,37-,40+,41-/m1/s1
InChIKeyMZYIUUFDRKBARH-KBVFJNHISA-N
MW735.21 g/mol
LogP10.50
Rot. Bonds22

About ethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate

ethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate (PubChem CID 135025520) has the molecular formula C41H74O7Si2 and a molecular weight of 735.21 g/mol. Its IUPAC name is ethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate.

Molecular Properties

Compound Nameethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate
PubChem CID135025520
Molecular FormulaC41H74O7Si2
Molecular Weight735.21 g/mol
Exact Mass734.50
IUPAC Nameethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate
SMILESCCOC(=O)C[C@@H](/C=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H]([C@](C)(CCOCc2ccccc2)OC)CC[C@@]1(C)O[Si](CC)(CC)CC
InChIInChI=1S/C41H74O7Si2/c1-14-45-38(42)30-35(24-23-33(5)31-46-49(12,13)39(6,7)8)29-37-41(10,48-50(15-2,16-3)17-4)26-25-36(47-37)40(9,43-11)27-28-44-32-34-21-19-18-20-22-34/h18-24,33,35-37H,14-17,25-32H2,1-13H3/b24-23+/t33-,35+,36-,37-,40+,41-/m1/s1
InChIKeyMZYIUUFDRKBARH-KBVFJNHISA-N
XLogP10.50
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.21
LogP ≤ 510.50
H-Bond Donors ≤ 50
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'}

Analyze ethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
(1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one
CID 25136945
Phoxalone
CID 139587223
(3S,5S)-5-((tert-butyldimethylsilyl)oxy)-3-(((R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy)hexanoate
CID 164888857
(3R,5S)-5-((tert-butyldimethylsilyl)oxy)-3-(((S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy)hexanoate
CID 164888889
(3R,5S)-5-((tert-butyldimethylsilyl)oxy)-3-(((R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy)hexanoate
CID 164888890
(3S,5S)-5-((tert-butyldimethylsilyl)oxy)-3-(((S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy)hexanoate
CID 164888891
methyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate
CID 10940654
(2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid
CID 14610785
methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 134837500
(2S,3S,5R)-5-(benzyloxy)-3-((tert-butyldimethylsilyl)oxy)-2-hexylhexadecanoic acid
CID 10348166
1,7,12,13-Tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxa-bicyclo[9.3.1]pentadecan-4-one
CID 91372816

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate?
The IUPAC name of ethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate (CID 135025520) is ethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate.
What is the SMILES notation for ethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate?
The canonical SMILES for ethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate is CCOC(=O)C[C@@H](/C=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H]([C@](C)(CCOCc2ccccc2)OC)CC[C@@]1(C)O[Si](CC)(CC)CC.
What is the InChIKey of ethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate?
The InChIKey is MZYIUUFDRKBARH-KBVFJNHISA-N. The full InChI is InChI=1S/C41H74O7Si2/c1-14-45-38(42)30-35(24-23-33(5)31-46-49(12,13)39(6,7)8)29-37-41(10,48-50(15-2,16-3)17-4)26-25-36(47-37)40(9,43-11)27-28-44-32-34-21-19-18-20-22-34/h18-24,33,35-37H,14-17,25-32H2,1-13H3/b24-23+/t33-,35+,36-,37-,40+,41-/m1/s1.
What are the key properties of ethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate?
ethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate has a molecular weight of 735.21 g/mol, XLogP of 10.50, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate is sourced from PubChem (CID 135025520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).