ethyl (1'R,2'S,3'S,9'R,10'S,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate

C37H63ClO4Si2 — CID 11115024

IUPACethyl (1'R,2'S,3'S,9'R,10'S,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate
SMILESCCOC(=O)[C@H]1CCC(O[Si](C)(C)C(C)(C)C)=C2C[C@H]3[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]([C@H]21)[C@@H]1C=C(Cl)[C@@H](C)[C@H]3C12CC2
InChIInChI=1S/C37H63ClO4Si2/c1-14-40-35(39)25-15-16-30(41-43(12,13)36(9,10)11)26-19-27-33-24(8)29(38)20-28(37(33)17-18-37)32(31(25)26)34(27)42-44(21(2)3,22(4)5)23(6)7/h20-25,27-28,31-34H,14-19H2,1-13H3/t24-,25+,27-,28+,31+,32-,33-,34+/m1/s1
InChIKeyKYRWFIWMFXIZCC-NMJBIREQSA-N
MW663.53 g/mol
LogP10.85
Rot. Bonds9

About ethyl (1'R,2'S,3'S,9'R,10'S,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate

ethyl (1'R,2'S,3'S,9'R,10'S,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate (PubChem CID 11115024) has the molecular formula C37H63ClO4Si2 and a molecular weight of 663.53 g/mol. Its IUPAC name is ethyl (1'R,2'S,3'S,9'R,10'S,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (1'R,2'S,3'S,9'R,10'S,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate
PubChem CID11115024
Molecular FormulaC37H63ClO4Si2
Molecular Weight663.53 g/mol
Exact Mass662.40
IUPAC Nameethyl (1'R,2'S,3'S,9'R,10'S,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate
SMILESCCOC(=O)[C@H]1CCC(O[Si](C)(C)C(C)(C)C)=C2C[C@H]3[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]([C@H]21)[C@@H]1C=C(Cl)[C@@H](C)[C@H]3C12CC2
InChIInChI=1S/C37H63ClO4Si2/c1-14-40-35(39)25-15-16-30(41-43(12,13)36(9,10)11)26-19-27-33-24(8)29(38)20-28(37(33)17-18-37)32(31(25)26)34(27)42-44(21(2)3,22(4)5)23(6)7/h20-25,27-28,31-34H,14-19H2,1-13H3/t24-,25+,27-,28+,31+,32-,33-,34+/m1/s1
InChIKeyKYRWFIWMFXIZCC-NMJBIREQSA-N
XLogP10.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.53
LogP ≤ 510.85
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,9'R,10'S,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'R,2'S,3'S,9'R,10'S,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate?
The IUPAC name of ethyl (1'R,2'S,3'S,9'R,10'S,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate (CID 11115024) is ethyl (1'R,2'S,3'S,9'R,10'S,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate.
What is the SMILES notation for ethyl (1'R,2'S,3'S,9'R,10'S,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate?
The canonical SMILES for ethyl (1'R,2'S,3'S,9'R,10'S,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate is CCOC(=O)[C@H]1CCC(O[Si](C)(C)C(C)(C)C)=C2C[C@H]3[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]([C@H]21)[C@@H]1C=C(Cl)[C@@H](C)[C@H]3C12CC2.
What is the InChIKey of ethyl (1'R,2'S,3'S,9'R,10'S,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate?
The InChIKey is KYRWFIWMFXIZCC-NMJBIREQSA-N. The full InChI is InChI=1S/C37H63ClO4Si2/c1-14-40-35(39)25-15-16-30(41-43(12,13)36(9,10)11)26-19-27-33-24(8)29(38)20-28(37(33)17-18-37)32(31(25)26)34(27)42-44(21(2)3,22(4)5)23(6)7/h20-25,27-28,31-34H,14-19H2,1-13H3/t24-,25+,27-,28+,31+,32-,33-,34+/m1/s1.
What are the key properties of ethyl (1'R,2'S,3'S,9'R,10'S,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate?
ethyl (1'R,2'S,3'S,9'R,10'S,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate has a molecular weight of 663.53 g/mol, XLogP of 10.85, 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,9'R,10'S,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate is sourced from PubChem (CID 11115024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).