trans-(2S,3R)-2-[[4-[6-(2-ethoxy-2-oxoethoxy)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]cyclohex-3-en-1-yl]oxymethyl]-3-phenylmethoxycyclopentane-1-carboxylic acid

C37H50N2O8Si — CID 174223667

IUPACtrans-(2S,3R)-2-[[4-[6-(2-ethoxy-2-oxoethoxy)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]cyclohex-3-en-1-yl]oxymethyl]-3-phenylmethoxycyclopentane-1-carboxylic acid
SMILESCCOC(=O)COc1cc2c(cnn2COCC[Si](C)(C)C)cc1C1=CCC(OC[C@@H]2C(C(=O)O)CC[C@H]2OCc2ccccc2)CC1
InChIInChI=1S/C37H50N2O8Si/c1-5-44-36(40)24-47-35-20-33-28(21-38-39(33)25-43-17-18-48(2,3)4)19-31(35)27-11-13-29(14-12-27)45-23-32-30(37(41)42)15-16-34(32)46-22-26-9-7-6-8-10-26/h6-11,19-21,29-30,32,34H,5,12-18,22-25H2,1-4H3,(H,41,42)/t29?,30?,32-,34-/m1/s1
InChIKeyRZLYSSDIYKYUGB-SVQCPOKUSA-N
MW678.90 g/mol
LogP6.94
Rot. Bonds17

About trans-(2S,3R)-2-[[4-[6-(2-ethoxy-2-oxoethoxy)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]cyclohex-3-en-1-yl]oxymethyl]-3-phenylmethoxycyclopentane-1-carboxylic acid

trans-(2S,3R)-2-[[4-[6-(2-ethoxy-2-oxoethoxy)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]cyclohex-3-en-1-yl]oxymethyl]-3-phenylmethoxycyclopentane-1-carboxylic acid (PubChem CID 174223667) has the molecular formula C37H50N2O8Si and a molecular weight of 678.90 g/mol. Its IUPAC name is trans-(2S,3R)-2-[[4-[6-(2-ethoxy-2-oxoethoxy)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]cyclohex-3-en-1-yl]oxymethyl]-3-phenylmethoxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(2S,3R)-2-[[4-[6-(2-ethoxy-2-oxoethoxy)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]cyclohex-3-en-1-yl]oxymethyl]-3-phenylmethoxycyclopentane-1-carboxylic acid
PubChem CID174223667
Molecular FormulaC37H50N2O8Si
Molecular Weight678.90 g/mol
Exact Mass678.33
IUPAC Nametrans-(2S,3R)-2-[[4-[6-(2-ethoxy-2-oxoethoxy)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]cyclohex-3-en-1-yl]oxymethyl]-3-phenylmethoxycyclopentane-1-carboxylic acid
SMILESCCOC(=O)COc1cc2c(cnn2COCC[Si](C)(C)C)cc1C1=CCC(OC[C@@H]2C(C(=O)O)CC[C@H]2OCc2ccccc2)CC1
InChIInChI=1S/C37H50N2O8Si/c1-5-44-36(40)24-47-35-20-33-28(21-38-39(33)25-43-17-18-48(2,3)4)19-31(35)27-11-13-29(14-12-27)45-23-32-30(37(41)42)15-16-34(32)46-22-26-9-7-6-8-10-26/h6-11,19-21,29-30,32,34H,5,12-18,22-25H2,1-4H3,(H,41,42)/t29?,30?,32-,34-/m1/s1
InChIKeyRZLYSSDIYKYUGB-SVQCPOKUSA-N
XLogP6.94
TPSA118.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.90
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,3R)-2-[[4-[6-(2-ethoxy-2-oxoethoxy)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]cyclohex-3-en-1-yl]oxymethyl]-3-phenylmethoxycyclopentane-1-carboxylic acid?
The IUPAC name of trans-(2S,3R)-2-[[4-[6-(2-ethoxy-2-oxoethoxy)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]cyclohex-3-en-1-yl]oxymethyl]-3-phenylmethoxycyclopentane-1-carboxylic acid (CID 174223667) is trans-(2S,3R)-2-[[4-[6-(2-ethoxy-2-oxoethoxy)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]cyclohex-3-en-1-yl]oxymethyl]-3-phenylmethoxycyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(2S,3R)-2-[[4-[6-(2-ethoxy-2-oxoethoxy)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]cyclohex-3-en-1-yl]oxymethyl]-3-phenylmethoxycyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(2S,3R)-2-[[4-[6-(2-ethoxy-2-oxoethoxy)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]cyclohex-3-en-1-yl]oxymethyl]-3-phenylmethoxycyclopentane-1-carboxylic acid is CCOC(=O)COc1cc2c(cnn2COCC[Si](C)(C)C)cc1C1=CCC(OC[C@@H]2C(C(=O)O)CC[C@H]2OCc2ccccc2)CC1.
What is the InChIKey of trans-(2S,3R)-2-[[4-[6-(2-ethoxy-2-oxoethoxy)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]cyclohex-3-en-1-yl]oxymethyl]-3-phenylmethoxycyclopentane-1-carboxylic acid?
The InChIKey is RZLYSSDIYKYUGB-SVQCPOKUSA-N. The full InChI is InChI=1S/C37H50N2O8Si/c1-5-44-36(40)24-47-35-20-33-28(21-38-39(33)25-43-17-18-48(2,3)4)19-31(35)27-11-13-29(14-12-27)45-23-32-30(37(41)42)15-16-34(32)46-22-26-9-7-6-8-10-26/h6-11,19-21,29-30,32,34H,5,12-18,22-25H2,1-4H3,(H,41,42)/t29?,30?,32-,34-/m1/s1.
What are the key properties of trans-(2S,3R)-2-[[4-[6-(2-ethoxy-2-oxoethoxy)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]cyclohex-3-en-1-yl]oxymethyl]-3-phenylmethoxycyclopentane-1-carboxylic acid?
trans-(2S,3R)-2-[[4-[6-(2-ethoxy-2-oxoethoxy)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]cyclohex-3-en-1-yl]oxymethyl]-3-phenylmethoxycyclopentane-1-carboxylic acid has a molecular weight of 678.90 g/mol, XLogP of 6.94, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-2-[[4-[6-(2-ethoxy-2-oxoethoxy)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]cyclohex-3-en-1-yl]oxymethyl]-3-phenylmethoxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 174223667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).