(2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal

C34H66O4Si2 — CID 86760454

IUPAC(2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal
SMILESC=C/C=C\[C@H](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@@H](C)C=O
InChIInChI=1S/C34H66O4Si2/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/h18-21,23,25-32,36H,1,22H2,2-17H3/b20-19-,24-21-/t25-,26-,27-,28-,29+,30-,31+,32+/m0/s1
InChIKeyNUEMORFVWUNQFI-QDTMWJDFSA-N
MW595.07 g/mol
LogP9.59
Rot. Bonds16

About (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal

(2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal (PubChem CID 86760454) has the molecular formula C34H66O4Si2 and a molecular weight of 595.07 g/mol. Its IUPAC name is (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal.

Molecular Properties

Compound Name(2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal
PubChem CID86760454
Molecular FormulaC34H66O4Si2
Molecular Weight595.07 g/mol
Exact Mass594.45
IUPAC Name(2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal
SMILESC=C/C=C\[C@H](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@@H](C)C=O
InChIInChI=1S/C34H66O4Si2/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/h18-21,23,25-32,36H,1,22H2,2-17H3/b20-19-,24-21-/t25-,26-,27-,28-,29+,30-,31+,32+/m0/s1
InChIKeyNUEMORFVWUNQFI-QDTMWJDFSA-N
XLogP9.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.07
LogP ≤ 59.59
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal?
The IUPAC name of (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal (CID 86760454) is (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal.
What is the SMILES notation for (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal?
The canonical SMILES for (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal is C=C/C=C\[C@H](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@@H](C)C=O.
What is the InChIKey of (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal?
The InChIKey is NUEMORFVWUNQFI-QDTMWJDFSA-N. The full InChI is InChI=1S/C34H66O4Si2/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/h18-21,23,25-32,36H,1,22H2,2-17H3/b20-19-,24-21-/t25-,26-,27-,28-,29+,30-,31+,32+/m0/s1.
What are the key properties of (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal?
(2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal has a molecular weight of 595.07 g/mol, XLogP of 9.59, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal is sourced from PubChem (CID 86760454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).