[(2R,6E,8E,10R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-12-[3-[(1S,3E,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-7-ethoxy-7-oxohepta-3,5-dienyl]phenyl]-10-hydroxydodeca-6,8-dien-2-yl] benzoate

C46H70O7Si2 — CID 101334365

IUPAC[(2R,6E,8E,10R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-12-[3-[(1S,3E,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-7-ethoxy-7-oxohepta-3,5-dienyl]phenyl]-10-hydroxydodeca-6,8-dien-2-yl] benzoate
SMILESCCOC(=O)/C=C\C=C\C[C@H](O[Si](C)(C)C(C)(C)C)c1cccc([C@@H](C[C@@H](O)/C=C/C=C/CCC[C@@H](C)OC(=O)c2ccccc2)O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C46H70O7Si2/c1-13-50-43(48)33-24-18-23-32-41(52-54(9,10)45(3,4)5)38-29-25-30-39(34-38)42(53-55(11,12)46(6,7)8)35-40(47)31-22-16-14-15-19-26-36(2)51-44(49)37-27-20-17-21-28-37/h14,16-18,20-25,27-31,33-34,36,40-42,47H,13,15,19,26,32,35H2,1-12H3/b16-14+,23-18+,31-22+,33-24-/t36-,40+,41+,42-/m1/s1
InChIKeyJOQQXZQZRPMUGW-CFVAOIPPSA-N
MW791.23 g/mol
LogP12.16
Rot. Bonds21

About [(2R,6E,8E,10R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-12-[3-[(1S,3E,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-7-ethoxy-7-oxohepta-3,5-dienyl]phenyl]-10-hydroxydodeca-6,8-dien-2-yl] benzoate

[(2R,6E,8E,10R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-12-[3-[(1S,3E,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-7-ethoxy-7-oxohepta-3,5-dienyl]phenyl]-10-hydroxydodeca-6,8-dien-2-yl] benzoate (PubChem CID 101334365) has the molecular formula C46H70O7Si2 and a molecular weight of 791.23 g/mol. Its IUPAC name is [(2R,6E,8E,10R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-12-[3-[(1S,3E,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-7-ethoxy-7-oxohepta-3,5-dienyl]phenyl]-10-hydroxydodeca-6,8-dien-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,6E,8E,10R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-12-[3-[(1S,3E,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-7-ethoxy-7-oxohepta-3,5-dienyl]phenyl]-10-hydroxydodeca-6,8-dien-2-yl] benzoate
PubChem CID101334365
Molecular FormulaC46H70O7Si2
Molecular Weight791.23 g/mol
Exact Mass790.47
IUPAC Name[(2R,6E,8E,10R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-12-[3-[(1S,3E,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-7-ethoxy-7-oxohepta-3,5-dienyl]phenyl]-10-hydroxydodeca-6,8-dien-2-yl] benzoate
SMILESCCOC(=O)/C=C\C=C\C[C@H](O[Si](C)(C)C(C)(C)C)c1cccc([C@@H](C[C@@H](O)/C=C/C=C/CCC[C@@H](C)OC(=O)c2ccccc2)O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C46H70O7Si2/c1-13-50-43(48)33-24-18-23-32-41(52-54(9,10)45(3,4)5)38-29-25-30-39(34-38)42(53-55(11,12)46(6,7)8)35-40(47)31-22-16-14-15-19-26-36(2)51-44(49)37-27-20-17-21-28-37/h14,16-18,20-25,27-31,33-34,36,40-42,47H,13,15,19,26,32,35H2,1-12H3/b16-14+,23-18+,31-22+,33-24-/t36-,40+,41+,42-/m1/s1
InChIKeyJOQQXZQZRPMUGW-CFVAOIPPSA-N
XLogP12.16
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.23
LogP ≤ 512.16
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R,6E,8E,10R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-12-[3-[(1S,3E,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-7-ethoxy-7-oxohepta-3,5-dienyl]phenyl]-10-hydroxydodeca-6,8-dien-2-yl] benzoate with MolForge

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Related Compounds

ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[3-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]phenyl]hepta-2,4-dienoate
CID 101272340
ethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate
CID 25241738
ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)pent-2-enoate
CID 11703319
ethyl (2E,4E,6R,7S,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4,10,12-tetraenoate
CID 10548569
ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate
CID 101352563
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-9-phenylnon-2-enoate
CID 134835436
ethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate
CID 102469962
ethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate
CID 50906502
ethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate
CID 166444802
(5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylheptanal
CID 11419569
[(Z)-1-phenylpent-3-enyl] benzoate
CID 15142799
[(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate
CID 11059015

Frequently Asked Questions

What is the IUPAC name of [(2R,6E,8E,10R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-12-[3-[(1S,3E,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-7-ethoxy-7-oxohepta-3,5-dienyl]phenyl]-10-hydroxydodeca-6,8-dien-2-yl] benzoate?
The IUPAC name of [(2R,6E,8E,10R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-12-[3-[(1S,3E,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-7-ethoxy-7-oxohepta-3,5-dienyl]phenyl]-10-hydroxydodeca-6,8-dien-2-yl] benzoate (CID 101334365) is [(2R,6E,8E,10R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-12-[3-[(1S,3E,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-7-ethoxy-7-oxohepta-3,5-dienyl]phenyl]-10-hydroxydodeca-6,8-dien-2-yl] benzoate.
What is the SMILES notation for [(2R,6E,8E,10R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-12-[3-[(1S,3E,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-7-ethoxy-7-oxohepta-3,5-dienyl]phenyl]-10-hydroxydodeca-6,8-dien-2-yl] benzoate?
The canonical SMILES for [(2R,6E,8E,10R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-12-[3-[(1S,3E,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-7-ethoxy-7-oxohepta-3,5-dienyl]phenyl]-10-hydroxydodeca-6,8-dien-2-yl] benzoate is CCOC(=O)/C=C\C=C\C[C@H](O[Si](C)(C)C(C)(C)C)c1cccc([C@@H](C[C@@H](O)/C=C/C=C/CCC[C@@H](C)OC(=O)c2ccccc2)O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of [(2R,6E,8E,10R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-12-[3-[(1S,3E,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-7-ethoxy-7-oxohepta-3,5-dienyl]phenyl]-10-hydroxydodeca-6,8-dien-2-yl] benzoate?
The InChIKey is JOQQXZQZRPMUGW-CFVAOIPPSA-N. The full InChI is InChI=1S/C46H70O7Si2/c1-13-50-43(48)33-24-18-23-32-41(52-54(9,10)45(3,4)5)38-29-25-30-39(34-38)42(53-55(11,12)46(6,7)8)35-40(47)31-22-16-14-15-19-26-36(2)51-44(49)37-27-20-17-21-28-37/h14,16-18,20-25,27-31,33-34,36,40-42,47H,13,15,19,26,32,35H2,1-12H3/b16-14+,23-18+,31-22+,33-24-/t36-,40+,41+,42-/m1/s1.
What are the key properties of [(2R,6E,8E,10R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-12-[3-[(1S,3E,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-7-ethoxy-7-oxohepta-3,5-dienyl]phenyl]-10-hydroxydodeca-6,8-dien-2-yl] benzoate?
[(2R,6E,8E,10R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-12-[3-[(1S,3E,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-7-ethoxy-7-oxohepta-3,5-dienyl]phenyl]-10-hydroxydodeca-6,8-dien-2-yl] benzoate has a molecular weight of 791.23 g/mol, XLogP of 12.16, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6E,8E,10R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-12-[3-[(1S,3E,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-7-ethoxy-7-oxohepta-3,5-dienyl]phenyl]-10-hydroxydodeca-6,8-dien-2-yl] benzoate is sourced from PubChem (CID 101334365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).