(E,7R)-2-[(1R,2S)-4-bromo-1-(methoxymethoxy)-2-methylbut-3-ynyl]-7-[tert-butyl(diphenyl)silyl]oxyoct-2-en-1-ol

C31H43BrO4Si — CID 11399141

IUPAC(E,7R)-2-[(1R,2S)-4-bromo-1-(methoxymethoxy)-2-methylbut-3-ynyl]-7-[tert-butyl(diphenyl)silyl]oxyoct-2-en-1-ol
SMILESCOCO[C@@H](/C(=C/CCC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CO)[C@@H](C)C#CBr
InChIInChI=1S/C31H43BrO4Si/c1-25(21-22-32)30(35-24-34-6)27(23-33)16-14-13-15-26(2)36-37(31(3,4)5,28-17-9-7-10-18-28)29-19-11-8-12-20-29/h7-12,16-20,25-26,30,33H,13-15,23-24H2,1-6H3/b27-16+/t25-,26+,30+/m0/s1
InChIKeyFXSRXEIEKASUCQ-LSIUZJSVSA-N
MW587.67 g/mol
LogP6.02
Rot. Bonds14

About (E,7R)-2-[(1R,2S)-4-bromo-1-(methoxymethoxy)-2-methylbut-3-ynyl]-7-[tert-butyl(diphenyl)silyl]oxyoct-2-en-1-ol

(E,7R)-2-[(1R,2S)-4-bromo-1-(methoxymethoxy)-2-methylbut-3-ynyl]-7-[tert-butyl(diphenyl)silyl]oxyoct-2-en-1-ol (PubChem CID 11399141) has the molecular formula C31H43BrO4Si and a molecular weight of 587.67 g/mol. Its IUPAC name is (E,7R)-2-[(1R,2S)-4-bromo-1-(methoxymethoxy)-2-methylbut-3-ynyl]-7-[tert-butyl(diphenyl)silyl]oxyoct-2-en-1-ol.

Molecular Properties

Compound Name(E,7R)-2-[(1R,2S)-4-bromo-1-(methoxymethoxy)-2-methylbut-3-ynyl]-7-[tert-butyl(diphenyl)silyl]oxyoct-2-en-1-ol
PubChem CID11399141
Molecular FormulaC31H43BrO4Si
Molecular Weight587.67 g/mol
Exact Mass586.21
IUPAC Name(E,7R)-2-[(1R,2S)-4-bromo-1-(methoxymethoxy)-2-methylbut-3-ynyl]-7-[tert-butyl(diphenyl)silyl]oxyoct-2-en-1-ol
SMILESCOCO[C@@H](/C(=C/CCC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CO)[C@@H](C)C#CBr
InChIInChI=1S/C31H43BrO4Si/c1-25(21-22-32)30(35-24-34-6)27(23-33)16-14-13-15-26(2)36-37(31(3,4)5,28-17-9-7-10-18-28)29-19-11-8-12-20-29/h7-12,16-20,25-26,30,33H,13-15,23-24H2,1-6H3/b27-16+/t25-,26+,30+/m0/s1
InChIKeyFXSRXEIEKASUCQ-LSIUZJSVSA-N
XLogP6.02
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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': 'triple_bond', 'substructure': 'N/A'}

Analyze (E,7R)-2-[(1R,2S)-4-bromo-1-(methoxymethoxy)-2-methylbut-3-ynyl]-7-[tert-butyl(diphenyl)silyl]oxyoct-2-en-1-ol with MolForge

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Related Compounds

(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-2-en-1-ol
CID 16754110
(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 24755231
6-[tert-butyl(diphenyl)silyl]oxy-2-methylhept-2-en-1-ol
CID 70299743
(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol
CID 153316559
tert-butyl-[(2R)-hexan-2-yl]oxy-diphenylsilane
CID 134846417
tert-butyl-[(2S)-5-iodopentan-2-yl]oxy-diphenylsilane
CID 122389486
(10R)-10-[tert-butyl(diphenyl)silyl]oxyundec-1-en-6-ol
CID 134834787
tert-butyl-diphenyl-[(2S)-undec-10-en-2-yl]oxysilane
CID 11988597
(17S)-17-[tert-butyl(diphenyl)silyl]oxyoctadeca-4,12-diyn-1-ol
CID 153316530
[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide
CID 11802691
tert-butyl-diphenyl-tetradecan-2-yloxysilane
CID 71344239
(4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid
CID 172708913

Frequently Asked Questions

What is the IUPAC name of (E,7R)-2-[(1R,2S)-4-bromo-1-(methoxymethoxy)-2-methylbut-3-ynyl]-7-[tert-butyl(diphenyl)silyl]oxyoct-2-en-1-ol?
The IUPAC name of (E,7R)-2-[(1R,2S)-4-bromo-1-(methoxymethoxy)-2-methylbut-3-ynyl]-7-[tert-butyl(diphenyl)silyl]oxyoct-2-en-1-ol (CID 11399141) is (E,7R)-2-[(1R,2S)-4-bromo-1-(methoxymethoxy)-2-methylbut-3-ynyl]-7-[tert-butyl(diphenyl)silyl]oxyoct-2-en-1-ol.
What is the SMILES notation for (E,7R)-2-[(1R,2S)-4-bromo-1-(methoxymethoxy)-2-methylbut-3-ynyl]-7-[tert-butyl(diphenyl)silyl]oxyoct-2-en-1-ol?
The canonical SMILES for (E,7R)-2-[(1R,2S)-4-bromo-1-(methoxymethoxy)-2-methylbut-3-ynyl]-7-[tert-butyl(diphenyl)silyl]oxyoct-2-en-1-ol is COCO[C@@H](/C(=C/CCC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CO)[C@@H](C)C#CBr.
What is the InChIKey of (E,7R)-2-[(1R,2S)-4-bromo-1-(methoxymethoxy)-2-methylbut-3-ynyl]-7-[tert-butyl(diphenyl)silyl]oxyoct-2-en-1-ol?
The InChIKey is FXSRXEIEKASUCQ-LSIUZJSVSA-N. The full InChI is InChI=1S/C31H43BrO4Si/c1-25(21-22-32)30(35-24-34-6)27(23-33)16-14-13-15-26(2)36-37(31(3,4)5,28-17-9-7-10-18-28)29-19-11-8-12-20-29/h7-12,16-20,25-26,30,33H,13-15,23-24H2,1-6H3/b27-16+/t25-,26+,30+/m0/s1.
What are the key properties of (E,7R)-2-[(1R,2S)-4-bromo-1-(methoxymethoxy)-2-methylbut-3-ynyl]-7-[tert-butyl(diphenyl)silyl]oxyoct-2-en-1-ol?
(E,7R)-2-[(1R,2S)-4-bromo-1-(methoxymethoxy)-2-methylbut-3-ynyl]-7-[tert-butyl(diphenyl)silyl]oxyoct-2-en-1-ol has a molecular weight of 587.67 g/mol, XLogP of 6.02, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R)-2-[(1R,2S)-4-bromo-1-(methoxymethoxy)-2-methylbut-3-ynyl]-7-[tert-butyl(diphenyl)silyl]oxyoct-2-en-1-ol is sourced from PubChem (CID 11399141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).