(2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenal

C26H45BrO4Si — CID 10578118

IUPAC(2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenal
SMILESCOCO[C@H](/C=C(Br)/C=C/C(C)=C/CO[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H](C)/C=C(\C)C=O
InChIInChI=1S/C26H45BrO4Si/c1-20(13-14-31-32(9,10)26(5,6)7)11-12-24(27)17-25(30-19-29-8)23(4)16-21(2)15-22(3)18-28/h11-13,15,17-18,21,23,25H,14,16,19H2,1-10H3/b12-11+,20-13+,22-15+,24-17-/t21-,23+,25-/m1/s1
InChIKeyJZOVLZITXXAWAM-PLPDLMQLSA-N
MW529.63 g/mol
LogP7.59
Rot. Bonds14

About (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenal

(2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenal (PubChem CID 10578118) has the molecular formula C26H45BrO4Si and a molecular weight of 529.63 g/mol. Its IUPAC name is (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenal.

Molecular Properties

Compound Name(2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenal
PubChem CID10578118
Molecular FormulaC26H45BrO4Si
Molecular Weight529.63 g/mol
Exact Mass528.23
IUPAC Name(2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenal
SMILESCOCO[C@H](/C=C(Br)/C=C/C(C)=C/CO[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H](C)/C=C(\C)C=O
InChIInChI=1S/C26H45BrO4Si/c1-20(13-14-31-32(9,10)26(5,6)7)11-12-24(27)17-25(30-19-29-8)23(4)16-21(2)15-22(3)18-28/h11-13,15,17-18,21,23,25H,14,16,19H2,1-10H3/b12-11+,20-13+,22-15+,24-17-/t21-,23+,25-/m1/s1
InChIKeyJZOVLZITXXAWAM-PLPDLMQLSA-N
XLogP7.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Analyze (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenal with MolForge

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Related Compounds

ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate
CID 10650774
(2E,4S,5S,6S,7E,9E)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,8-triethyl-5-(methoxymethoxy)-6-methyldodeca-2,7,9-trienal
CID 44155371
(2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal
CID 54589624
(2Z,4S,5R,6S,7E,9E)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,8-triethyl-5-(methoxymethoxy)-6-methyldodeca-2,7,9-trienal
CID 177614205

Frequently Asked Questions

What is the IUPAC name of (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenal?
The IUPAC name of (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenal (CID 10578118) is (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenal.
What is the SMILES notation for (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenal?
The canonical SMILES for (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenal is COCO[C@H](/C=C(Br)/C=C/C(C)=C/CO[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H](C)/C=C(\C)C=O.
What is the InChIKey of (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenal?
The InChIKey is JZOVLZITXXAWAM-PLPDLMQLSA-N. The full InChI is InChI=1S/C26H45BrO4Si/c1-20(13-14-31-32(9,10)26(5,6)7)11-12-24(27)17-25(30-19-29-8)23(4)16-21(2)15-22(3)18-28/h11-13,15,17-18,21,23,25H,14,16,19H2,1-10H3/b12-11+,20-13+,22-15+,24-17-/t21-,23+,25-/m1/s1.
What are the key properties of (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenal?
(2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenal has a molecular weight of 529.63 g/mol, XLogP of 7.59, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenal is sourced from PubChem (CID 10578118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).