(2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal

C35H62O4Si — CID 11103801

IUPAC(2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H](C)CC)/C=C/[C@@H](C/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H62O4Si/c1-13-28(5)33(37)30(7)34(38)29(6)24-26(3)18-17-19-27(4)25-31(14-2)21-22-32(20-15-16-23-36)39-40(11,12)35(8,9)10/h15-18,21-25,27-30,32-34,37-38H,13-14,19-20H2,1-12H3/b16-15+,18-17+,22-21+,26-24+,31-25-/t27-,28+,29-,30+,32-,33-,34-/m1/s1
InChIKeyRSDNOEQWXXBNGK-CVWFOUIGSA-N
MW574.96 g/mol
LogP8.98
Rot. Bonds18

About (2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal

(2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal (PubChem CID 11103801) has the molecular formula C35H62O4Si and a molecular weight of 574.96 g/mol. Its IUPAC name is (2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal.

Molecular Properties

Compound Name(2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal
PubChem CID11103801
Molecular FormulaC35H62O4Si
Molecular Weight574.96 g/mol
Exact Mass574.44
IUPAC Name(2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H](C)CC)/C=C/[C@@H](C/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H62O4Si/c1-13-28(5)33(37)30(7)34(38)29(6)24-26(3)18-17-19-27(4)25-31(14-2)21-22-32(20-15-16-23-36)39-40(11,12)35(8,9)10/h15-18,21-25,27-30,32-34,37-38H,13-14,19-20H2,1-12H3/b16-15+,18-17+,22-21+,26-24+,31-25-/t27-,28+,29-,30+,32-,33-,34-/m1/s1
InChIKeyRSDNOEQWXXBNGK-CVWFOUIGSA-N
XLogP8.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.96
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal with MolForge

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Related Compounds

(2R,6R)-2-[(1E,3Z,5R,7E,9E,11R,12S,13R,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-12-hydroxy-5,9,11,13,15-pentamethylheptadeca-1,3,7,9-tetraenyl]-3,6-dihydro-2H-pyran-6-ol
CID 11215299
(3S,4R,5R,6S,7R,8E,10E,13R,14Z,16E)-4-[tert-butyl(dimethyl)silyl]oxy-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-ol
CID 11273549
(2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal
CID 45258560
(2E)-5-[tert-butyl(dimethyl)silyl]oxyhepta-2,6-dienal
CID 101352532
(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-ene-1,5-diol
CID 11728066
(E)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enal
CID 5371565
(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-ol
CID 72722963
ethyl (E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethyldec-2-enoate
CID 10949401
(E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol
CID 10904310
tert-butyl-[(2E,4R,5R,6E,8E)-5,7-dimethyldeca-2,6,8-trien-4-yl]oxy-dimethylsilane
CID 10266482
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CID 71343055

Frequently Asked Questions

What is the IUPAC name of (2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal?
The IUPAC name of (2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal (CID 11103801) is (2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal.
What is the SMILES notation for (2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal?
The canonical SMILES for (2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal is CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H](C)CC)/C=C/[C@@H](C/C=C/C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal?
The InChIKey is RSDNOEQWXXBNGK-CVWFOUIGSA-N. The full InChI is InChI=1S/C35H62O4Si/c1-13-28(5)33(37)30(7)34(38)29(6)24-26(3)18-17-19-27(4)25-31(14-2)21-22-32(20-15-16-23-36)39-40(11,12)35(8,9)10/h15-18,21-25,27-30,32-34,37-38H,13-14,19-20H2,1-12H3/b16-15+,18-17+,22-21+,26-24+,31-25-/t27-,28+,29-,30+,32-,33-,34-/m1/s1.
What are the key properties of (2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal?
(2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal has a molecular weight of 574.96 g/mol, XLogP of 8.98, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal is sourced from PubChem (CID 11103801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).