(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-methylphenyl]-2-cyclohexylacetic acid

C32H40O4Si — CID 174084147

IUPAC(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-methylphenyl]-2-cyclohexylacetic acid
SMILESCOc1cc([C@@H](C(=O)O)C2CCCCC2)cc(C)c1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H40O4Si/c1-23-21-25(29(31(33)34)24-15-9-6-10-16-24)22-28(35-5)30(23)36-37(32(2,3)4,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h7-8,11-14,17-22,24,29H,6,9-10,15-16H2,1-5H3,(H,33,34)/t29-/m0/s1
InChIKeyBSJJUQKDAISRCI-LJAQVGFWSA-N
MW516.75 g/mol
LogP6.69
Rot. Bonds8

About (2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-methylphenyl]-2-cyclohexylacetic acid

(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-methylphenyl]-2-cyclohexylacetic acid (PubChem CID 174084147) has the molecular formula C32H40O4Si and a molecular weight of 516.75 g/mol. Its IUPAC name is (2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-methylphenyl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-methylphenyl]-2-cyclohexylacetic acid
PubChem CID174084147
Molecular FormulaC32H40O4Si
Molecular Weight516.75 g/mol
Exact Mass516.27
IUPAC Name(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-methylphenyl]-2-cyclohexylacetic acid
SMILESCOc1cc([C@@H](C(=O)O)C2CCCCC2)cc(C)c1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H40O4Si/c1-23-21-25(29(31(33)34)24-15-9-6-10-16-24)22-28(35-5)30(23)36-37(32(2,3)4,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h7-8,11-14,17-22,24,29H,6,9-10,15-16H2,1-5H3,(H,33,34)/t29-/m0/s1
InChIKeyBSJJUQKDAISRCI-LJAQVGFWSA-N
XLogP6.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.75
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-methylphenyl]-2-cyclohexylacetic acid?
The IUPAC name of (2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-methylphenyl]-2-cyclohexylacetic acid (CID 174084147) is (2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-methylphenyl]-2-cyclohexylacetic acid.
What is the SMILES notation for (2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-methylphenyl]-2-cyclohexylacetic acid?
The canonical SMILES for (2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-methylphenyl]-2-cyclohexylacetic acid is COc1cc([C@@H](C(=O)O)C2CCCCC2)cc(C)c1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-methylphenyl]-2-cyclohexylacetic acid?
The InChIKey is BSJJUQKDAISRCI-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H40O4Si/c1-23-21-25(29(31(33)34)24-15-9-6-10-16-24)22-28(35-5)30(23)36-37(32(2,3)4,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h7-8,11-14,17-22,24,29H,6,9-10,15-16H2,1-5H3,(H,33,34)/t29-/m0/s1.
What are the key properties of (2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-methylphenyl]-2-cyclohexylacetic acid?
(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-methylphenyl]-2-cyclohexylacetic acid has a molecular weight of 516.75 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-methylphenyl]-2-cyclohexylacetic acid is sourced from PubChem (CID 174084147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).