(2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienal

C34H69BO6Si3 — CID 46933713

IUPAC(2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienal
SMILESCC[Si](CC)(CC)O[C@H](C[C@H](/C=C\B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C)[C@@](C)(/C=C/C=O)O[Si](CC)(CC)CC
InChIInChI=1S/C34H69BO6Si3/c1-17-43(18-2,19-3)38-30(34(14,25-23-27-36)41-44(20-4,21-5)22-6)28-29(37-42(15,16)31(7,8)9)24-26-35-39-32(10,11)33(12,13)40-35/h23-27,29-30H,17-22,28H2,1-16H3/b25-23+,26-24-/t29-,30+,34+/m0/s1
InChIKeyORXSUAYJFWIOBI-WSEPNPMPSA-N
MW668.99 g/mol
LogP9.88
Rot. Bonds19

About (2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienal

(2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienal (PubChem CID 46933713) has the molecular formula C34H69BO6Si3 and a molecular weight of 668.99 g/mol. Its IUPAC name is (2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienal.

Molecular Properties

Compound Name(2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienal
PubChem CID46933713
Molecular FormulaC34H69BO6Si3
Molecular Weight668.99 g/mol
Exact Mass668.45
IUPAC Name(2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienal
SMILESCC[Si](CC)(CC)O[C@H](C[C@H](/C=C\B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C)[C@@](C)(/C=C/C=O)O[Si](CC)(CC)CC
InChIInChI=1S/C34H69BO6Si3/c1-17-43(18-2,19-3)38-30(34(14,25-23-27-36)41-44(20-4,21-5)22-6)28-29(37-42(15,16)31(7,8)9)24-26-35-39-32(10,11)33(12,13)40-35/h23-27,29-30H,17-22,28H2,1-16H3/b25-23+,26-24-/t29-,30+,34+/m0/s1
InChIKeyORXSUAYJFWIOBI-WSEPNPMPSA-N
XLogP9.88
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.99
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienal?
The IUPAC name of (2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienal (CID 46933713) is (2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienal.
What is the SMILES notation for (2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienal?
The canonical SMILES for (2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienal is CC[Si](CC)(CC)O[C@H](C[C@H](/C=C\B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C)[C@@](C)(/C=C/C=O)O[Si](CC)(CC)CC.
What is the InChIKey of (2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienal?
The InChIKey is ORXSUAYJFWIOBI-WSEPNPMPSA-N. The full InChI is InChI=1S/C34H69BO6Si3/c1-17-43(18-2,19-3)38-30(34(14,25-23-27-36)41-44(20-4,21-5)22-6)28-29(37-42(15,16)31(7,8)9)24-26-35-39-32(10,11)33(12,13)40-35/h23-27,29-30H,17-22,28H2,1-16H3/b25-23+,26-24-/t29-,30+,34+/m0/s1.
What are the key properties of (2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienal?
(2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienal has a molecular weight of 668.99 g/mol, XLogP of 9.88, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienal is sourced from PubChem (CID 46933713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).