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

C34H66O4Si2 — CID 87987141

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

(2R,3R,4S,5Z,8S,9R,10R,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid (PubChem CID 87987141) 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,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid.

Molecular Properties

• Compound Name: (2R,3R,4S,5Z,8S,9R,10R,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid
• PubChem CID: 87987141
• Molecular Formula: C34H66O4Si2
• Molecular Weight: 595.07 g/mol
• Exact Mass: 594.45
• IUPAC Name: (2R,3R,4S,5Z,8S,9R,10R,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid
• SMILES: C=C/C=C\[C@@H](C)C[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)O
• InChI: InChI=1S/C34H66O4Si2/c1-18-19-20-24(2)21-26(4)30(37-39(14,15)33(8,9)10)27(5)22-25(3)23-28(6)31(29(7)32(35)36)38-40(16,17)34(11,12)13/h18-20,23-24,26-31H,1,21-22H2,2-17H3,(H,35,36)/b20-19-,25-23-/t24-,26-,27+,28+,29-,30-,31-/m1/s1
• InChIKey: NKTOCYPDFUEWAF-JNYOTKPISA-N
• XLogP: 10.50
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.07
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5Z,8S,9R,10R,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid?

The IUPAC name of (2R,3R,4S,5Z,8S,9R,10R,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid (CID 87987141) is (2R,3R,4S,5Z,8S,9R,10R,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid.

What is the SMILES notation for (2R,3R,4S,5Z,8S,9R,10R,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid?

The canonical SMILES for (2R,3R,4S,5Z,8S,9R,10R,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid is C=C/C=C\[C@@H](C)C[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)O.

What is the InChIKey of (2R,3R,4S,5Z,8S,9R,10R,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid?

The InChIKey is NKTOCYPDFUEWAF-JNYOTKPISA-N. The full InChI is InChI=1S/C34H66O4Si2/c1-18-19-20-24(2)21-26(4)30(37-39(14,15)33(8,9)10)27(5)22-25(3)23-28(6)31(29(7)32(35)36)38-40(16,17)34(11,12)13/h18-20,23-24,26-31H,1,21-22H2,2-17H3,(H,35,36)/b20-19-,25-23-/t24-,26-,27+,28+,29-,30-,31-/m1/s1.

What are the key properties of (2R,3R,4S,5Z,8S,9R,10R,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid?

(2R,3R,4S,5Z,8S,9R,10R,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid has a molecular weight of 595.07 g/mol, XLogP of 10.50, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5Z,8S,9R,10R,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid is sourced from PubChem (CID 87987141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).