[2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate

C32H46N2O8 — CID 102021935

IUPAC[2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate
SMILESCC(=O)OCc1cc(C(O)CNC(C)(C)C)cc(Cc2cc(C(O)CNC(C)(C)C)ccc2OC(C)=O)c1OC(C)=O
InChIInChI=1S/C32H46N2O8/c1-19(35)40-18-26-14-23(28(39)17-34-32(7,8)9)13-25(30(26)42-21(3)37)15-24-12-22(10-11-29(24)41-20(2)36)27(38)16-33-31(4,5)6/h10-14,27-28,33-34,38-39H,15-18H2,1-9H3
InChIKeyYFXWVQAPVUATAX-UHFFFAOYSA-N
MW586.73 g/mol
LogP4.03
Rot. Bonds12

About [2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate

[2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate (PubChem CID 102021935) has the molecular formula C32H46N2O8 and a molecular weight of 586.73 g/mol. Its IUPAC name is [2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate
PubChem CID102021935
Molecular FormulaC32H46N2O8
Molecular Weight586.73 g/mol
Exact Mass586.33
IUPAC Name[2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate
SMILESCC(=O)OCc1cc(C(O)CNC(C)(C)C)cc(Cc2cc(C(O)CNC(C)(C)C)ccc2OC(C)=O)c1OC(C)=O
InChIInChI=1S/C32H46N2O8/c1-19(35)40-18-26-14-23(28(39)17-34-32(7,8)9)13-25(30(26)42-21(3)37)15-24-12-22(10-11-29(24)41-20(2)36)27(38)16-33-31(4,5)6/h10-14,27-28,33-34,38-39H,15-18H2,1-9H3
InChIKeyYFXWVQAPVUATAX-UHFFFAOYSA-N
XLogP4.03
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate
CID 13080840
[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride
CID 70554536
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
(1R)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol
CID 125479748
(1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol
CID 125479745
[2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate
CID 13064246
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate
CID 46780103
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride
CID 70552120
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid
CID 42644902
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553089
1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol
CID 172782113
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate
CID 54120830

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate?
The IUPAC name of [2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate (CID 102021935) is [2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate.
What is the SMILES notation for [2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate?
The canonical SMILES for [2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate is CC(=O)OCc1cc(C(O)CNC(C)(C)C)cc(Cc2cc(C(O)CNC(C)(C)C)ccc2OC(C)=O)c1OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate?
The InChIKey is YFXWVQAPVUATAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O8/c1-19(35)40-18-26-14-23(28(39)17-34-32(7,8)9)13-25(30(26)42-21(3)37)15-24-12-22(10-11-29(24)41-20(2)36)27(38)16-33-31(4,5)6/h10-14,27-28,33-34,38-39H,15-18H2,1-9H3.
What are the key properties of [2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate?
[2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate has a molecular weight of 586.73 g/mol, XLogP of 4.03, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate is sourced from PubChem (CID 102021935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).