(2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal

C39H76O5Si2 — CID 134879522

About (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal

(2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal (PubChem CID 134879522) has the molecular formula C39H76O5Si2 and a molecular weight of 681.20 g/mol. Its IUPAC name is (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal.

Molecular Properties

• Compound Name: (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal
• PubChem CID: 134879522
• Molecular Formula: C39H76O5Si2
• Molecular Weight: 681.20 g/mol
• Exact Mass: 680.52
• IUPAC Name: (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal
• SMILES: C=C/C=C\[C@H](C)[C@H](OCOC)[C@@H](C)[C@H](O[Si](C(C)C)(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
• InChI: InChI=1S/C39H76O5Si2/c1-20-21-22-31(9)37(42-26-41-17)35(13)38(44-46(27(2)3,28(4)5)29(6)7)33(11)24-30(8)23-32(10)36(34(12)25-40)43-45(18,19)39(14,15)16/h20-23,25,27-29,31-38H,1,24,26H2,2-19H3/b22-21-,30-23-/t31-,32-,33-,34-,35+,36+,37-,38+/m0/s1
• InChIKey: FWUUFFRIOWNEDO-WSJRVBEYSA-N
• XLogP: 11.38
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.20
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal?

The IUPAC name of (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal (CID 134879522) is (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal.

What is the SMILES notation for (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal?

The canonical SMILES for (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal is C=C/C=C\[C@H](C)[C@H](OCOC)[C@@H](C)[C@H](O[Si](C(C)C)(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-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal?

The InChIKey is FWUUFFRIOWNEDO-WSJRVBEYSA-N. The full InChI is InChI=1S/C39H76O5Si2/c1-20-21-22-31(9)37(42-26-41-17)35(13)38(44-46(27(2)3,28(4)5)29(6)7)33(11)24-30(8)23-32(10)36(34(12)25-40)43-45(18,19)39(14,15)16/h20-23,25,27-29,31-38H,1,24,26H2,2-19H3/b22-21-,30-23-/t31-,32-,33-,34-,35+,36+,37-,38+/m0/s1.

What are the key properties of (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal?

(2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal has a molecular weight of 681.20 g/mol, XLogP of 11.38, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal is sourced from PubChem (CID 134879522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).