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

C42H70O6Si2 — CID 101272340

IUPACethyl (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
SMILESCCOC(=O)/C=C\C=C\C[C@H](O[Si](C)(C)C(C)(C)C)c1cccc([C@H]2C[C@H](/C=C/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)c1
InChIInChI=1S/C42H70O6Si2/c1-15-44-39(43)30-23-19-22-29-37(48-50(13,14)41(6,7)8)34-26-24-27-35(31-34)38-32-36(45-42(9,10)46-38)28-21-18-16-17-20-25-33(2)47-49(11,12)40(3,4)5/h16,18-19,21-24,26-28,30-31,33,36-38H,15,17,20,25,29,32H2,1-14H3/b18-16+,22-19+,28-21+,30-23-/t33-,36+,37+,38-/m1/s1
InChIKeyJSPHNMAQNXOUNH-FAKYSGCASA-N
MW727.19 g/mol
LogP12.09
Rot. Bonds17

About 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

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 (PubChem CID 101272340) has the molecular formula C42H70O6Si2 and a molecular weight of 727.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID101272340
Molecular FormulaC42H70O6Si2
Molecular Weight727.19 g/mol
Exact Mass726.47
IUPAC Nameethyl (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
SMILESCCOC(=O)/C=C\C=C\C[C@H](O[Si](C)(C)C(C)(C)C)c1cccc([C@H]2C[C@H](/C=C/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)c1
InChIInChI=1S/C42H70O6Si2/c1-15-44-39(43)30-23-19-22-29-37(48-50(13,14)41(6,7)8)34-26-24-27-35(31-34)38-32-36(45-42(9,10)46-38)28-21-18-16-17-20-25-33(2)47-49(11,12)40(3,4)5/h16,18-19,21-24,26-28,30-31,33,36-38H,15,17,20,25,29,32H2,1-14H3/b18-16+,22-19+,28-21+,30-23-/t33-,36+,37+,38-/m1/s1
InChIKeyJSPHNMAQNXOUNH-FAKYSGCASA-N
XLogP12.09
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.19
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 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 with MolForge

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Related Compounds

[(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
ethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate
CID 25241738
tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-6-[(1S)-3-iodo-1-phenylmethoxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane
CID 134853562
ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)pent-2-enoate
CID 11703319
carbon monoxide;iron;methyl (2E,4Z)-6-[5-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-4,5-dihydro-1,2-oxazol-3-yl]hexa-2,4-dienoate;triphenylphosphane
CID 11297593
carbon monoxide;iron;methyl (2E,4Z)-6-[(5R)-5-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-4,5-dihydro-1,2-oxazol-3-yl]hexa-2,4-dienoate;triphenylphosphane
CID 11400394
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
methyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate
CID 11398690
ethyl (2E,4E,6R,7S,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4,10,12-tetraenoate
CID 10548569
ethyl (2E,5E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhexa-2,5-dienoate
CID 102178646
ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate
CID 102343029
ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
CID 46197054

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=C\C=C\C[C@H](O[Si](C)(C)C(C)(C)C)c1cccc([C@H]2C[C@H](/C=C/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)c1.
What is the InChIKey of 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?
The InChIKey is JSPHNMAQNXOUNH-FAKYSGCASA-N. The full InChI is InChI=1S/C42H70O6Si2/c1-15-44-39(43)30-23-19-22-29-37(48-50(13,14)41(6,7)8)34-26-24-27-35(31-34)38-32-36(45-42(9,10)46-38)28-21-18-16-17-20-25-33(2)47-49(11,12)40(3,4)5/h16,18-19,21-24,26-28,30-31,33,36-38H,15,17,20,25,29,32H2,1-14H3/b18-16+,22-19+,28-21+,30-23-/t33-,36+,37+,38-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 727.19 g/mol, XLogP of 12.09, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101272340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).