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

C38H65ClO4Si2 — CID 11115076

IUPACethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'S,12'S,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-12'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-13-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]13)[C@@H]1C=C(Cl)[C@@H](C)[C@H]2C12CC2
InChIInChI=1S/C38H65ClO4Si2/c1-14-41-34(40)26-15-16-38(43-44(12,13)35(9,10)11)21-37(38)20-27-31-25(8)29(39)19-28(36(31)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+/m1/s1
InChIKeyMWKUVIFUPUUHOG-ZSXVXTHESA-N
MW677.56 g/mol
LogP10.72
Rot. Bonds9

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

ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'S,12'S,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-12'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-13-ene]-3'-carboxylate (PubChem CID 11115076) 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'S,12'S,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-12'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-13-ene]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'S,12'S,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-12'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-13-ene]-3'-carboxylate
PubChem CID11115076
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'S,12'S,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-12'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-13-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]13)[C@@H]1C=C(Cl)[C@@H](C)[C@H]2C12CC2
InChIInChI=1S/C38H65ClO4Si2/c1-14-41-34(40)26-15-16-38(43-44(12,13)35(9,10)11)21-37(38)20-27-31-25(8)29(39)19-28(36(31)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+/m1/s1
InChIKeyMWKUVIFUPUUHOG-ZSXVXTHESA-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'S,12'S,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-12'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-13-ene]-3'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'S,12'S,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-12'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-13-ene]-3'-carboxylate?
The IUPAC name of ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'S,12'S,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-12'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-13-ene]-3'-carboxylate (CID 11115076) is ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'S,12'S,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-12'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-13-ene]-3'-carboxylate.
What is the SMILES notation for ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'S,12'S,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-12'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-13-ene]-3'-carboxylate?
The canonical SMILES for ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'S,12'S,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-12'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-13-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]13)[C@@H]1C=C(Cl)[C@@H](C)[C@H]2C12CC2.
What is the InChIKey of ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'S,12'S,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-12'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-13-ene]-3'-carboxylate?
The InChIKey is MWKUVIFUPUUHOG-ZSXVXTHESA-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)20-27-31-25(8)29(39)19-28(36(31)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+/m1/s1.
What are the key properties of ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'S,12'S,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-12'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-13-ene]-3'-carboxylate?
ethyl (1'R,2'S,3'S,6'S,8'R,10'R,11'S,12'S,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-12'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-13-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'S,12'S,15'R,16'S)-6'-[tert-butyl(dimethyl)silyl]oxy-13'-chloro-12'-methyl-16'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,17'-pentacyclo[8.5.1.111,15.02,8.06,8]heptadec-13-ene]-3'-carboxylate is sourced from PubChem (CID 11115076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).