2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate

C32H53BO4Si — CID 177390061

IUPAC2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate
SMILESCC[C@H](C)C[C@H](C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/B1OC(C)(C)C(C)(C)O1)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C32H53BO4Si/c1-12-26(2)23-28(4)25-29(30(34)35-21-22-38(9,10)11)24-27(3)19-17-15-13-14-16-18-20-33-36-31(5,6)32(7,8)37-33/h13-20,24-26,28H,12,21-23H2,1-11H3/b15-13+,16-14+,19-17+,20-18+,27-24+,29-25-/t26-,28-/m0/s1
InChIKeyUEGJPAMVPKTORK-PHRMUERYSA-N
MW540.67 g/mol
LogP8.67
Rot. Bonds14

About 2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate

2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate (PubChem CID 177390061) has the molecular formula C32H53BO4Si and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate
PubChem CID177390061
Molecular FormulaC32H53BO4Si
Molecular Weight540.67 g/mol
Exact Mass540.38
IUPAC Name2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate
SMILESCC[C@H](C)C[C@H](C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/B1OC(C)(C)C(C)(C)O1)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C32H53BO4Si/c1-12-26(2)23-28(4)25-29(30(34)35-21-22-38(9,10)11)24-27(3)19-17-15-13-14-16-18-20-33-36-31(5,6)32(7,8)37-33/h13-20,24-26,28H,12,21-23H2,1-11H3/b15-13+,16-14+,19-17+,20-18+,27-24+,29-25-/t26-,28-/m0/s1
InChIKeyUEGJPAMVPKTORK-PHRMUERYSA-N
XLogP8.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate with MolForge

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Related Compounds

[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate
CID 102503138
2-trimethylsilylethyl (2E,4E)-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,4-dienoate
CID 11245095
ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate
CID 101462909
ethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate
CID 102464415
ethyl (2E,4S,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,6-dienoate
CID 132514255
tert-butyl (2E,6S,8E,10E)-2,6-dimethyl-12-tri(propan-2-yl)silyloxydodeca-2,8,10-trienoate
CID 132552459
ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate
CID 177498678
[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2Z,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate
CID 177634671

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate?
The IUPAC name of 2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate (CID 177390061) is 2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate.
What is the SMILES notation for 2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate?
The canonical SMILES for 2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate is CC[C@H](C)C[C@H](C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/B1OC(C)(C)C(C)(C)O1)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate?
The InChIKey is UEGJPAMVPKTORK-PHRMUERYSA-N. The full InChI is InChI=1S/C32H53BO4Si/c1-12-26(2)23-28(4)25-29(30(34)35-21-22-38(9,10)11)24-27(3)19-17-15-13-14-16-18-20-33-36-31(5,6)32(7,8)37-33/h13-20,24-26,28H,12,21-23H2,1-11H3/b15-13+,16-14+,19-17+,20-18+,27-24+,29-25-/t26-,28-/m0/s1.
What are the key properties of 2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate?
2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate has a molecular weight of 540.67 g/mol, XLogP of 8.67, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate is sourced from PubChem (CID 177390061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).