[(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate

C49H68O8Si — CID 139252205

IUPAC[(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate
SMILESC=C[C@H](OCc1ccc(OC)cc1)[C@H](CC/C=C/C=C(\C)C[C@@H](OC(C)=O)[C@H](C)/C=C(\C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCCOC
InChIInChI=1S/C49H68O8Si/c1-11-46(54-36-42-27-29-43(52-10)30-28-42)47(55-37-53-32-31-51-9)26-20-12-15-21-38(2)34-48(57-41(5)50)40(4)33-39(3)35-56-58(49(6,7)8,44-22-16-13-17-23-44)45-24-18-14-19-25-45/h11-19,21-25,27-30,33,40,46-48H,1,20,26,31-32,34-37H2,2-10H3/b15-12+,38-21+,39-33+/t40-,46+,47+,48-/m1/s1
InChIKeyOXUSGBBJVAKQBD-LOHMBVCOSA-N
MW813.16 g/mol
LogP9.54
Rot. Bonds26

About [(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate

[(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate (PubChem CID 139252205) has the molecular formula C49H68O8Si and a molecular weight of 813.16 g/mol. Its IUPAC name is [(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate.

Molecular Properties

Compound Name[(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate
PubChem CID139252205
Molecular FormulaC49H68O8Si
Molecular Weight813.16 g/mol
Exact Mass812.47
IUPAC Name[(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate
SMILESC=C[C@H](OCc1ccc(OC)cc1)[C@H](CC/C=C/C=C(\C)C[C@@H](OC(C)=O)[C@H](C)/C=C(\C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCCOC
InChIInChI=1S/C49H68O8Si/c1-11-46(54-36-42-27-29-43(52-10)30-28-42)47(55-37-53-32-31-51-9)26-20-12-15-21-38(2)34-48(57-41(5)50)40(4)33-39(3)35-56-58(49(6,7)8,44-22-16-13-17-23-44)45-24-18-14-19-25-45/h11-19,21-25,27-30,33,40,46-48H,1,20,26,31-32,34-37H2,2-10H3/b15-12+,38-21+,39-33+/t40-,46+,47+,48-/m1/s1
InChIKeyOXUSGBBJVAKQBD-LOHMBVCOSA-N
XLogP9.54
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.16
LogP ≤ 59.54
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
(2S,3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methoxyethoxymethoxy)hept-6-en-2-ol
CID 11799151
(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
CID 71726038
(E,4R,5R,11S)-11-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)dodec-2-enoic acid
CID 102030320
5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
CID 75162787
(2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol
CID 102089644
methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
CID 11081908
(E)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-2-methylpent-3-enoic acid
CID 102263688
[(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate
CID 102300465
[(3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-1-en-3-yl] (3R,4S)-4-methyl-3-phenylmethoxyhex-5-enoate
CID 24905945
(4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxymethoxy]-2-methylpent-1-en-3-one
CID 11734175
[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate
CID 10697681

Frequently Asked Questions

What is the IUPAC name of [(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate?
The IUPAC name of [(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate (CID 139252205) is [(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate.
What is the SMILES notation for [(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate?
The canonical SMILES for [(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate is C=C[C@H](OCc1ccc(OC)cc1)[C@H](CC/C=C/C=C(\C)C[C@@H](OC(C)=O)[C@H](C)/C=C(\C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCCOC.
What is the InChIKey of [(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate?
The InChIKey is OXUSGBBJVAKQBD-LOHMBVCOSA-N. The full InChI is InChI=1S/C49H68O8Si/c1-11-46(54-36-42-27-29-43(52-10)30-28-42)47(55-37-53-32-31-51-9)26-20-12-15-21-38(2)34-48(57-41(5)50)40(4)33-39(3)35-56-58(49(6,7)8,44-22-16-13-17-23-44)45-24-18-14-19-25-45/h11-19,21-25,27-30,33,40,46-48H,1,20,26,31-32,34-37H2,2-10H3/b15-12+,38-21+,39-33+/t40-,46+,47+,48-/m1/s1.
What are the key properties of [(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate?
[(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate has a molecular weight of 813.16 g/mol, XLogP of 9.54, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate is sourced from PubChem (CID 139252205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).