2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1-benzothiophene-4-carboxylic acid

C32H44O6SSi — CID 169092208

IUPAC2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1-benzothiophene-4-carboxylic acid
SMILESCOc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc3c(C(=O)O)cccc3s2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C32H44O6SSi/c1-20-26(35-5)16-21(17-27(20)36-6)30(38-40(7,8)32(2,3)4)28(37-22-12-9-10-13-22)19-23-18-25-24(31(33)34)14-11-15-29(25)39-23/h11,14-18,22,28,30H,9-10,12-13,19H2,1-8H3,(H,33,34)/t28-,30+/m0/s1
InChIKeyXVIZDJVEIJLZOU-MFMCTBQISA-N
MW584.85 g/mol
LogP8.56
Rot. Bonds11

About 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1-benzothiophene-4-carboxylic acid

2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1-benzothiophene-4-carboxylic acid (PubChem CID 169092208) has the molecular formula C32H44O6SSi and a molecular weight of 584.85 g/mol. Its IUPAC name is 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1-benzothiophene-4-carboxylic acid
PubChem CID169092208
Molecular FormulaC32H44O6SSi
Molecular Weight584.85 g/mol
Exact Mass584.26
IUPAC Name2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1-benzothiophene-4-carboxylic acid
SMILESCOc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc3c(C(=O)O)cccc3s2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C32H44O6SSi/c1-20-26(35-5)16-21(17-27(20)36-6)30(38-40(7,8)32(2,3)4)28(37-22-12-9-10-13-22)19-23-18-25-24(31(33)34)14-11-15-29(25)39-23/h11,14-18,22,28,30H,9-10,12-13,19H2,1-8H3,(H,33,34)/t28-,30+/m0/s1
InChIKeyXVIZDJVEIJLZOU-MFMCTBQISA-N
XLogP8.56
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1-benzothiophene-4-carboxylic acid (CID 169092208) is 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1-benzothiophene-4-carboxylic acid is COc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc3c(C(=O)O)cccc3s2)OC2CCCC2)cc(OC)c1C.
What is the InChIKey of 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is XVIZDJVEIJLZOU-MFMCTBQISA-N. The full InChI is InChI=1S/C32H44O6SSi/c1-20-26(35-5)16-21(17-27(20)36-6)30(38-40(7,8)32(2,3)4)28(37-22-12-9-10-13-22)19-23-18-25-24(31(33)34)14-11-15-29(25)39-23/h11,14-18,22,28,30H,9-10,12-13,19H2,1-8H3,(H,33,34)/t28-,30+/m0/s1.
What are the key properties of 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1-benzothiophene-4-carboxylic acid?
2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1-benzothiophene-4-carboxylic acid has a molecular weight of 584.85 g/mol, XLogP of 8.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 169092208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).