[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate

C44H74O8SiSn — CID 160567172

IUPAC[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate
SMILESCCC(=O)O[C@@H](C[C@@H](C[C@H](OCc1ccc(OC)cc1)/C(C)=C\[C@@H](CC)COCOCCOC)O[Si](C)(C)C(C)(C)C)C(C)(C)c1cccc([SnH](C)C)c1
InChIInChI=1S/C42H67O8Si.2CH3.Sn.H/c1-13-33(29-47-31-46-25-24-44-9)26-32(3)38(48-30-34-20-22-36(45-10)23-21-34)27-37(50-51(11,12)41(4,5)6)28-39(49-40(43)14-2)42(7,8)35-18-16-15-17-19-35;;;;/h15-16,18-23,26,33,37-39H,13-14,24-25,27-31H2,1-12H3;2*1H3;;/b32-26-;;;;/t33-,37-,38+,39+;;;;/m1..../s1
InChIKeyDQGLYAMVKLOIEZ-GHNPAFKNSA-N
MW877.86 g/mol
LogP9.35
Rot. Bonds25

About [(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate

[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate (PubChem CID 160567172) has the molecular formula C44H74O8SiSn and a molecular weight of 877.86 g/mol. Its IUPAC name is [(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate.

Molecular Properties

Compound Name[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate
PubChem CID160567172
Molecular FormulaC44H74O8SiSn
Molecular Weight877.86 g/mol
Exact Mass878.42
IUPAC Name[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate
SMILESCCC(=O)O[C@@H](C[C@@H](C[C@H](OCc1ccc(OC)cc1)/C(C)=C\[C@@H](CC)COCOCCOC)O[Si](C)(C)C(C)(C)C)C(C)(C)c1cccc([SnH](C)C)c1
InChIInChI=1S/C42H67O8Si.2CH3.Sn.H/c1-13-33(29-47-31-46-25-24-44-9)26-32(3)38(48-30-34-20-22-36(45-10)23-21-34)27-37(50-51(11,12)41(4,5)6)28-39(49-40(43)14-2)42(7,8)35-18-16-15-17-19-35;;;;/h15-16,18-23,26,33,37-39H,13-14,24-25,27-31H2,1-12H3;2*1H3;;/b32-26-;;;;/t33-,37-,38+,39+;;;;/m1..../s1
InChIKeyDQGLYAMVKLOIEZ-GHNPAFKNSA-N
XLogP9.35
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.86
LogP ≤ 59.35
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate with MolForge

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Related Compounds

methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate
CID 140746917
4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid
CID 118110361
(Z,3S,7S,10R)-2-(3-bromophenyl)-3-hydroxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-5-one
CID 118123345
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
ethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid
CID 144851284
(3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol
CID 101494848
(Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione
CID 42624898
4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane
CID 144851266
ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate
CID 45101568
methyl (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-6-methyloct-6-enoate
CID 16732375
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897
(4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal
CID 139249779

Frequently Asked Questions

What is the IUPAC name of [(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate?
The IUPAC name of [(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate (CID 160567172) is [(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate.
What is the SMILES notation for [(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate?
The canonical SMILES for [(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate is CCC(=O)O[C@@H](C[C@@H](C[C@H](OCc1ccc(OC)cc1)/C(C)=C\[C@@H](CC)COCOCCOC)O[Si](C)(C)C(C)(C)C)C(C)(C)c1cccc([SnH](C)C)c1.
What is the InChIKey of [(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate?
The InChIKey is DQGLYAMVKLOIEZ-GHNPAFKNSA-N. The full InChI is InChI=1S/C42H67O8Si.2CH3.Sn.H/c1-13-33(29-47-31-46-25-24-44-9)26-32(3)38(48-30-34-20-22-36(45-10)23-21-34)27-37(50-51(11,12)41(4,5)6)28-39(49-40(43)14-2)42(7,8)35-18-16-15-17-19-35;;;;/h15-16,18-23,26,33,37-39H,13-14,24-25,27-31H2,1-12H3;2*1H3;;/b32-26-;;;;/t33-,37-,38+,39+;;;;/m1..../s1.
What are the key properties of [(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate?
[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate has a molecular weight of 877.86 g/mol, XLogP of 9.35, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-dimethylstannylphenyl)-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-3-yl] propanoate is sourced from PubChem (CID 160567172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).