ethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate

C55H75NO8Si2 — CID 10373635

IUPACethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
SMILESCCOC(=O)CCCC/C=C(\c1ccc(OCc2ccc([C@H]3OC[C@@H](C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](c4ccccc4O[Si](C)(C)C(C)(C)C)O3)cc2)cc1)c1cccnc1
InChIInChI=1S/C55H75NO8Si2/c1-12-59-50(57)27-17-14-16-24-47(44-23-21-37-56-38-44)42-33-35-46(36-34-42)60-39-41-29-31-43(32-30-41)53-61-40-45(22-15-13-18-28-51(58)64-66(10,11)55(5,6)7)52(62-53)48-25-19-20-26-49(48)63-65(8,9)54(2,3)4/h13,15,19-21,23-26,29-38,45,52-53H,12,14,16-18,22,27-28,39-40H2,1-11H3/b15-13-,47-24+/t45-,52+,53+/m1/s1
InChIKeyUKLAETMRYKBQDY-RVLJYVEXSA-N
MW934.38 g/mol
LogP14.28
Rot. Bonds21

About ethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate

ethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate (PubChem CID 10373635) has the molecular formula C55H75NO8Si2 and a molecular weight of 934.38 g/mol. Its IUPAC name is ethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
PubChem CID10373635
Molecular FormulaC55H75NO8Si2
Molecular Weight934.38 g/mol
Exact Mass933.50
IUPAC Nameethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
SMILESCCOC(=O)CCCC/C=C(\c1ccc(OCc2ccc([C@H]3OC[C@@H](C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](c4ccccc4O[Si](C)(C)C(C)(C)C)O3)cc2)cc1)c1cccnc1
InChIInChI=1S/C55H75NO8Si2/c1-12-59-50(57)27-17-14-16-24-47(44-23-21-37-56-38-44)42-33-35-46(36-34-42)60-39-41-29-31-43(32-30-41)53-61-40-45(22-15-13-18-28-51(58)64-66(10,11)55(5,6)7)52(62-53)48-25-19-20-26-49(48)63-65(8,9)54(2,3)4/h13,15,19-21,23-26,29-38,45,52-53H,12,14,16-18,22,27-28,39-40H2,1-11H3/b15-13-,47-24+/t45-,52+,53+/m1/s1
InChIKeyUKLAETMRYKBQDY-RVLJYVEXSA-N
XLogP14.28
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.38
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate 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

ethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
CID 10417577
ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
CID 10411159
ethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
CID 10324283
(Z)-7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
CID 10320222
ethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate
CID 10382440
methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate
CID 10343751
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyphenyl]propanoate
CID 11304558
(Z)-6-[(2S,4S,5R)-2-[2-(2-methylsulfonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10028500
(Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10322440
(Z)-6-[(2S,4S,5R)-2-[2-(2-methylsulfanylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10411803

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate?
The IUPAC name of ethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate (CID 10373635) is ethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate.
What is the SMILES notation for ethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate?
The canonical SMILES for ethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate is CCOC(=O)CCCC/C=C(\c1ccc(OCc2ccc([C@H]3OC[C@@H](C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](c4ccccc4O[Si](C)(C)C(C)(C)C)O3)cc2)cc1)c1cccnc1.
What is the InChIKey of ethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate?
The InChIKey is UKLAETMRYKBQDY-RVLJYVEXSA-N. The full InChI is InChI=1S/C55H75NO8Si2/c1-12-59-50(57)27-17-14-16-24-47(44-23-21-37-56-38-44)42-33-35-46(36-34-42)60-39-41-29-31-43(32-30-41)53-61-40-45(22-15-13-18-28-51(58)64-66(10,11)55(5,6)7)52(62-53)48-25-19-20-26-49(48)63-65(8,9)54(2,3)4/h13,15,19-21,23-26,29-38,45,52-53H,12,14,16-18,22,27-28,39-40H2,1-11H3/b15-13-,47-24+/t45-,52+,53+/m1/s1.
What are the key properties of ethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate?
ethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate has a molecular weight of 934.38 g/mol, XLogP of 14.28, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate is sourced from PubChem (CID 10373635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).