(3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal

C34H68O4Si2 — CID 89359711

IUPAC(3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal
SMILESCC/C=C\C(C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C=O
InChIInChI=1S/C34H68O4Si2/c1-18-19-20-25(3)30(36)29(7)32(38-40(16,17)34(11,12)13)27(5)22-24(2)21-26(4)31(28(6)23-35)37-39(14,15)33(8,9)10/h19-21,23,25-32,36H,18,22H2,1-17H3/b20-19-,24-21-/t25?,26-,27-,28?,29+,30-,31+,32+/m0/s1
InChIKeyKLCUMFYFVIWDDE-UNHXBVCZSA-N
MW597.09 g/mol
LogP9.81
Rot. Bonds16

About (3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal

(3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal (PubChem CID 89359711) has the molecular formula C34H68O4Si2 and a molecular weight of 597.09 g/mol. Its IUPAC name is (3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal.

Molecular Properties

Compound Name(3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal
PubChem CID89359711
Molecular FormulaC34H68O4Si2
Molecular Weight597.09 g/mol
Exact Mass596.47
IUPAC Name(3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal
SMILESCC/C=C\C(C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C=O
InChIInChI=1S/C34H68O4Si2/c1-18-19-20-25(3)30(36)29(7)32(38-40(16,17)34(11,12)13)27(5)22-24(2)21-26(4)31(28(6)23-35)37-39(14,15)33(8,9)10/h19-21,23,25-32,36H,18,22H2,1-17H3/b20-19-,24-21-/t25?,26-,27-,28?,29+,30-,31+,32+/m0/s1
InChIKeyKLCUMFYFVIWDDE-UNHXBVCZSA-N
XLogP9.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.09
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal?
The IUPAC name of (3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal (CID 89359711) is (3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal.
What is the SMILES notation for (3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal?
The canonical SMILES for (3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal is CC/C=C\C(C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C=O.
What is the InChIKey of (3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal?
The InChIKey is KLCUMFYFVIWDDE-UNHXBVCZSA-N. The full InChI is InChI=1S/C34H68O4Si2/c1-18-19-20-25(3)30(36)29(7)32(38-40(16,17)34(11,12)13)27(5)22-24(2)21-26(4)31(28(6)23-35)37-39(14,15)33(8,9)10/h19-21,23,25-32,36H,18,22H2,1-17H3/b20-19-,24-21-/t25?,26-,27-,28?,29+,30-,31+,32+/m0/s1.
What are the key properties of (3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal?
(3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal has a molecular weight of 597.09 g/mol, XLogP of 9.81, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal is sourced from PubChem (CID 89359711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).