ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate

C35H43BrO5 — CID 121309047

IUPACethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate
SMILESCCOC(=O)C(C)(C)CC(CC(CC(Br)c1ccc(COCC2CO2)cc1)c1ccc(CO)cc1)c1ccccc1
InChIInChI=1S/C35H43BrO5/c1-4-40-34(38)35(2,3)20-31(27-8-6-5-7-9-27)18-30(28-14-10-25(21-37)11-15-28)19-33(36)29-16-12-26(13-17-29)22-39-23-32-24-41-32/h5-17,30-33,37H,4,18-24H2,1-3H3
InChIKeyBFDBVMICTYYBFW-UHFFFAOYSA-N
MW623.63 g/mol
LogP7.86
Rot. Bonds16

About ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate

ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate (PubChem CID 121309047) has the molecular formula C35H43BrO5 and a molecular weight of 623.63 g/mol. Its IUPAC name is ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate.

Molecular Properties

Compound Nameethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate
PubChem CID121309047
Molecular FormulaC35H43BrO5
Molecular Weight623.63 g/mol
Exact Mass622.23
IUPAC Nameethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate
SMILESCCOC(=O)C(C)(C)CC(CC(CC(Br)c1ccc(COCC2CO2)cc1)c1ccc(CO)cc1)c1ccccc1
InChIInChI=1S/C35H43BrO5/c1-4-40-34(38)35(2,3)20-31(27-8-6-5-7-9-27)18-30(28-14-10-25(21-37)11-15-28)19-33(36)29-16-12-26(13-17-29)22-39-23-32-24-41-32/h5-17,30-33,37H,4,18-24H2,1-3H3
InChIKeyBFDBVMICTYYBFW-UHFFFAOYSA-N
XLogP7.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.63
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate with MolForge

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Related Compounds

ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate
CID 155769575
2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane
CID 163898082
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate
CID 23386527
2-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methoxymethyl]oxirane
CID 144895913
2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane
CID 161323391
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
CID 90244525
2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane
CID 144772257
[2-(hydroxymethyl)-3-methoxy-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate
CID 130438601
ethoxymethylbenzene;oxiran-2-ylmethanol
CID 174298824
ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane
CID 157264623
2-[[4-[[4-[[4-(oxiran-2-ylmethoxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxymethyl]oxirane
CID 146491565

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate?
The IUPAC name of ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate (CID 121309047) is ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate.
What is the SMILES notation for ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate?
The canonical SMILES for ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate is CCOC(=O)C(C)(C)CC(CC(CC(Br)c1ccc(COCC2CO2)cc1)c1ccc(CO)cc1)c1ccccc1.
What is the InChIKey of ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate?
The InChIKey is BFDBVMICTYYBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43BrO5/c1-4-40-34(38)35(2,3)20-31(27-8-6-5-7-9-27)18-30(28-14-10-25(21-37)11-15-28)19-33(36)29-16-12-26(13-17-29)22-39-23-32-24-41-32/h5-17,30-33,37H,4,18-24H2,1-3H3.
What are the key properties of ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate?
ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate has a molecular weight of 623.63 g/mol, XLogP of 7.86, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate is sourced from PubChem (CID 121309047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).