[4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid

C27H34B2O16 — CID 148779389

IUPAC[4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid
SMILESCC(CO)(COC(=O)OCOC(=O)OCC(C)(CO)C(=O)OCc1ccc(B(O)O)cc1)C(=O)OCc1ccc(B(O)O)cc1
InChIInChI=1S/C27H34B2O16/c1-26(13-30,22(32)40-11-18-3-7-20(8-4-18)28(36)37)15-42-24(34)44-17-45-25(35)43-16-27(2,14-31)23(33)41-12-19-5-9-21(10-6-19)29(38)39/h3-10,30-31,36-39H,11-17H2,1-2H3
InChIKeyOJZSYGOAFWCYOH-UHFFFAOYSA-N
MW636.18 g/mol
LogP-1.91
Rot. Bonds16

About [4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid

[4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid (PubChem CID 148779389) has the molecular formula C27H34B2O16 and a molecular weight of 636.18 g/mol. Its IUPAC name is [4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid
PubChem CID148779389
Molecular FormulaC27H34B2O16
Molecular Weight636.18 g/mol
Exact Mass636.20
IUPAC Name[4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid
SMILESCC(CO)(COC(=O)OCOC(=O)OCC(C)(CO)C(=O)OCc1ccc(B(O)O)cc1)C(=O)OCc1ccc(B(O)O)cc1
InChIInChI=1S/C27H34B2O16/c1-26(13-30,22(32)40-11-18-3-7-20(8-4-18)28(36)37)15-42-24(34)44-17-45-25(35)43-16-27(2,14-31)23(33)41-12-19-5-9-21(10-6-19)29(38)39/h3-10,30-31,36-39H,11-17H2,1-2H3
InChIKeyOJZSYGOAFWCYOH-UHFFFAOYSA-N
XLogP-1.91
TPSA245.04 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.18
LogP ≤ 5-1.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid with MolForge

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Related Compounds

(3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate
CID 59608843
3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid
CID 140845629
(4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate
CID 122222006
tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate
CID 167311092
benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
CID 58312474
sodium;[4-(chloromethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;methyl-oxido-oxo-sulfanylidene-λ6-sulfane;[4-(methylsulfonylsulfanylmethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate
CID 158868051
fluoromethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate
CID 130438606
[4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium
CID 90327966
ethoxycarbonyloxymethyl 4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 77419050
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067
[4-(3-methyl-2-oxobutyl)phenyl]boronic acid
CID 90365047
benzyl (2-hydroxy-2-phenylpropyl) carbonate
CID 139815152

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid?
The IUPAC name of [4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid (CID 148779389) is [4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid?
The canonical SMILES for [4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid is CC(CO)(COC(=O)OCOC(=O)OCC(C)(CO)C(=O)OCc1ccc(B(O)O)cc1)C(=O)OCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid?
The InChIKey is OJZSYGOAFWCYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34B2O16/c1-26(13-30,22(32)40-11-18-3-7-20(8-4-18)28(36)37)15-42-24(34)44-17-45-25(35)43-16-27(2,14-31)23(33)41-12-19-5-9-21(10-6-19)29(38)39/h3-10,30-31,36-39H,11-17H2,1-2H3.
What are the key properties of [4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid?
[4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid has a molecular weight of 636.18 g/mol, XLogP of -1.91, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid is sourced from PubChem (CID 148779389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).