ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate

C24H40O7Si — CID 153277452

IUPACethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]([C@@H](O)/C=C/[Si](C)(C)C)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1
InChIInChI=1S/C24H40O7Si/c1-5-27-19(26)15-16-9-10-18-21(28-16)23-22(30-24(31-23)12-7-6-8-13-24)20(29-18)17(25)11-14-32(2,3)4/h11,14,16-18,20-23,25H,5-10,12-13,15H2,1-4H3/b14-11+/t16-,17+,18+,20+,21+,22-,23+/m1/s1
InChIKeyOIZAVGDVMBAYPL-NQPXHJJNSA-N
MW468.66 g/mol
LogP3.49
Rot. Bonds6

About ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate

ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate (PubChem CID 153277452) has the molecular formula C24H40O7Si and a molecular weight of 468.66 g/mol. Its IUPAC name is ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
PubChem CID153277452
Molecular FormulaC24H40O7Si
Molecular Weight468.66 g/mol
Exact Mass468.25
IUPAC Nameethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]([C@@H](O)/C=C/[Si](C)(C)C)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1
InChIInChI=1S/C24H40O7Si/c1-5-27-19(26)15-16-9-10-18-21(28-16)23-22(30-24(31-23)12-7-6-8-13-24)20(29-18)17(25)11-14-32(2,3)4/h11,14,16-18,20-23,25H,5-10,12-13,15H2,1-4H3/b14-11+/t16-,17+,18+,20+,21+,22-,23+/m1/s1
InChIKeyOIZAVGDVMBAYPL-NQPXHJJNSA-N
XLogP3.49
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.66
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The IUPAC name of ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate (CID 153277452) is ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate is CCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]([C@@H](O)/C=C/[Si](C)(C)C)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1.
What is the InChIKey of ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The InChIKey is OIZAVGDVMBAYPL-NQPXHJJNSA-N. The full InChI is InChI=1S/C24H40O7Si/c1-5-27-19(26)15-16-9-10-18-21(28-16)23-22(30-24(31-23)12-7-6-8-13-24)20(29-18)17(25)11-14-32(2,3)4/h11,14,16-18,20-23,25H,5-10,12-13,15H2,1-4H3/b14-11+/t16-,17+,18+,20+,21+,22-,23+/m1/s1.
What are the key properties of ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate has a molecular weight of 468.66 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate is sourced from PubChem (CID 153277452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).