ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'R,14'R,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-14'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-12-ene]-3'-carboxylate

C38H65ClO4Si2 — CID 146020475

IUPACethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'R,14'R,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-14'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-12-ene]-3'-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@]2(O[Si](C)(C)C(C)(C)C)C[C@@]23C[C@H]2[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]([C@@H]4[C@@H](C)C(Cl)=C[C@@H]2C42CC2)[C@@H]13
InChIInChI=1S/C38H65ClO4Si2/c1-14-41-34(40)26-15-16-38(43-44(12,13)35(9,10)11)21-37(38)20-27-28-19-29(39)25(8)31(36(28)17-18-36)30(32(26)37)33(27)42-45(22(2)3,23(4)5)24(6)7/h19,22-28,30-33H,14-18,20-21H2,1-13H3/t25-,26-,27+,28-,30+,31-,32+,33-,37+,38-/m0/s1
InChIKeyJGBQCINAWGBRDD-KEFXPTMHSA-N
MW677.56 g/mol
LogP10.72
Rot. Bonds9

About ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'R,14'R,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-14'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-12-ene]-3'-carboxylate

ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'R,14'R,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-14'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-12-ene]-3'-carboxylate (PubChem CID 146020475) has the molecular formula C38H65ClO4Si2 and a molecular weight of 677.56 g/mol. Its IUPAC name is ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'R,14'R,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-14'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-12-ene]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'R,14'R,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-14'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-12-ene]-3'-carboxylate
PubChem CID146020475
Molecular FormulaC38H65ClO4Si2
Molecular Weight677.56 g/mol
Exact Mass676.41
IUPAC Nameethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'R,14'R,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-14'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-12-ene]-3'-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@]2(O[Si](C)(C)C(C)(C)C)C[C@@]23C[C@H]2[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]([C@@H]4[C@@H](C)C(Cl)=C[C@@H]2C42CC2)[C@@H]13
InChIInChI=1S/C38H65ClO4Si2/c1-14-41-34(40)26-15-16-38(43-44(12,13)35(9,10)11)21-37(38)20-27-28-19-29(39)25(8)31(36(28)17-18-36)30(32(26)37)33(27)42-45(22(2)3,23(4)5)24(6)7/h19,22-28,30-33H,14-18,20-21H2,1-13H3/t25-,26-,27+,28-,30+,31-,32+,33-,37+,38-/m0/s1
InChIKeyJGBQCINAWGBRDD-KEFXPTMHSA-N
XLogP10.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.56
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'R,14'R,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-14'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-12-ene]-3'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'R,14'R,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-14'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-12-ene]-3'-carboxylate?
The IUPAC name of ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'R,14'R,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-14'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-12-ene]-3'-carboxylate (CID 146020475) is ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'R,14'R,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-14'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-12-ene]-3'-carboxylate.
What is the SMILES notation for ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'R,14'R,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-14'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-12-ene]-3'-carboxylate?
The canonical SMILES for ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'R,14'R,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-14'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-12-ene]-3'-carboxylate is CCOC(=O)[C@H]1CC[C@]2(O[Si](C)(C)C(C)(C)C)C[C@@]23C[C@H]2[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]([C@@H]4[C@@H](C)C(Cl)=C[C@@H]2C42CC2)[C@@H]13.
What is the InChIKey of ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'R,14'R,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-14'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-12-ene]-3'-carboxylate?
The InChIKey is JGBQCINAWGBRDD-KEFXPTMHSA-N. The full InChI is InChI=1S/C38H65ClO4Si2/c1-14-41-34(40)26-15-16-38(43-44(12,13)35(9,10)11)21-37(38)20-27-28-19-29(39)25(8)31(36(28)17-18-36)30(32(26)37)33(27)42-45(22(2)3,23(4)5)24(6)7/h19,22-28,30-33H,14-18,20-21H2,1-13H3/t25-,26-,27+,28-,30+,31-,32+,33-,37+,38-/m0/s1.
What are the key properties of ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'R,14'R,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-14'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-12-ene]-3'-carboxylate?
ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'R,14'R,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-14'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-12-ene]-3'-carboxylate has a molecular weight of 677.56 g/mol, XLogP of 10.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'R,14'R,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-14'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-12-ene]-3'-carboxylate is sourced from PubChem (CID 146020475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).