(5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenal

C32H58O3Si2 — CID 101492998

IUPAC(5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenal
SMILESCC[C@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H58O3Si2/c1-12-29(34-36(8,9)31(2,3)4)25-21-19-17-15-13-14-16-18-20-22-26-30(27-23-24-28-33)35-37(10,11)32(5,6)7/h13-14,17-22,25-26,28-30H,12,15-16,23-24,27H2,1-11H3/b14-13-,19-17-,20-18-,25-21+,26-22+/t29-,30-/m1/s1
InChIKeyYHZZAEZQVHXBRU-UYUVKVGTSA-N
MW546.99 g/mol
LogP10.11
Rot. Bonds17

About (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenal

(5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenal (PubChem CID 101492998) has the molecular formula C32H58O3Si2 and a molecular weight of 546.99 g/mol. Its IUPAC name is (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenal.

Molecular Properties

Compound Name(5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenal
PubChem CID101492998
Molecular FormulaC32H58O3Si2
Molecular Weight546.99 g/mol
Exact Mass546.39
IUPAC Name(5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenal
SMILESCC[C@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H58O3Si2/c1-12-29(34-36(8,9)31(2,3)4)25-21-19-17-15-13-14-16-18-20-22-26-30(27-23-24-28-33)35-37(10,11)32(5,6)7/h13-14,17-22,25-26,28-30H,12,15-16,23-24,27H2,1-11H3/b14-13-,19-17-,20-18-,25-21+,26-22+/t29-,30-/m1/s1
InChIKeyYHZZAEZQVHXBRU-UYUVKVGTSA-N
XLogP10.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.99
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenal?
The IUPAC name of (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenal (CID 101492998) is (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenal.
What is the SMILES notation for (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenal?
The canonical SMILES for (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenal is CC[C@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenal?
The InChIKey is YHZZAEZQVHXBRU-UYUVKVGTSA-N. The full InChI is InChI=1S/C32H58O3Si2/c1-12-29(34-36(8,9)31(2,3)4)25-21-19-17-15-13-14-16-18-20-22-26-30(27-23-24-28-33)35-37(10,11)32(5,6)7/h13-14,17-22,25-26,28-30H,12,15-16,23-24,27H2,1-11H3/b14-13-,19-17-,20-18-,25-21+,26-22+/t29-,30-/m1/s1.
What are the key properties of (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenal?
(5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenal has a molecular weight of 546.99 g/mol, XLogP of 10.11, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenal is sourced from PubChem (CID 101492998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).