[3-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]methyl 4-hydroxy-3-(hydroxymethyl)benzoate

C22H30O5Si — CID 159123210

IUPAC[3-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]methyl 4-hydroxy-3-(hydroxymethyl)benzoate
SMILESCc1c(COC(=O)c2ccc(O)c(CO)c2)cccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H30O5Si/c1-15-17(8-7-9-20(15)27-28(5,6)22(2,3)4)14-26-21(25)16-10-11-19(24)18(12-16)13-23/h7-12,23-24H,13-14H2,1-6H3
InChIKeyCTZWGTYJMPAASE-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.93
Rot. Bonds6

About [3-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]methyl 4-hydroxy-3-(hydroxymethyl)benzoate

[3-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]methyl 4-hydroxy-3-(hydroxymethyl)benzoate (PubChem CID 159123210) has the molecular formula C22H30O5Si and a molecular weight of 402.56 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]methyl 4-hydroxy-3-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[3-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]methyl 4-hydroxy-3-(hydroxymethyl)benzoate
PubChem CID159123210
Molecular FormulaC22H30O5Si
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Name[3-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]methyl 4-hydroxy-3-(hydroxymethyl)benzoate
SMILESCc1c(COC(=O)c2ccc(O)c(CO)c2)cccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H30O5Si/c1-15-17(8-7-9-20(15)27-28(5,6)22(2,3)4)14-26-21(25)16-10-11-19(24)18(12-16)13-23/h7-12,23-24H,13-14H2,1-6H3
InChIKeyCTZWGTYJMPAASE-UHFFFAOYSA-N
XLogP4.93
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]methyl 4-hydroxy-3-(hydroxymethyl)benzoate?
The IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]methyl 4-hydroxy-3-(hydroxymethyl)benzoate (CID 159123210) is [3-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]methyl 4-hydroxy-3-(hydroxymethyl)benzoate.
What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]methyl 4-hydroxy-3-(hydroxymethyl)benzoate?
The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]methyl 4-hydroxy-3-(hydroxymethyl)benzoate is Cc1c(COC(=O)c2ccc(O)c(CO)c2)cccc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]methyl 4-hydroxy-3-(hydroxymethyl)benzoate?
The InChIKey is CTZWGTYJMPAASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5Si/c1-15-17(8-7-9-20(15)27-28(5,6)22(2,3)4)14-26-21(25)16-10-11-19(24)18(12-16)13-23/h7-12,23-24H,13-14H2,1-6H3.
What are the key properties of [3-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]methyl 4-hydroxy-3-(hydroxymethyl)benzoate?
[3-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]methyl 4-hydroxy-3-(hydroxymethyl)benzoate has a molecular weight of 402.56 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]methyl 4-hydroxy-3-(hydroxymethyl)benzoate is sourced from PubChem (CID 159123210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).