methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-4-phenylmethoxy-1-triethylsilyloxybutyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate

C34H52O9Si — CID 178184626

IUPACmethyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-4-phenylmethoxy-1-triethylsilyloxybutyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
SMILESCC[Si](CC)(CC)O[C@H](C(=O)CCOCc1ccccc1)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C34H52O9Si/c1-5-44(6-2,7-3)43-29(26(35)18-21-38-23-24-14-10-8-11-15-24)31-33-32(41-34(42-33)19-12-9-13-20-34)30-27(40-31)17-16-25(39-30)22-28(36)37-4/h8,10-11,14-15,25,27,29-33H,5-7,9,12-13,16-23H2,1-4H3/t25-,27+,29-,30+,31+,32+,33-/m1/s1
InChIKeyWRSQAAPRWFHXIN-LNOZAUIGSA-N
MW632.87 g/mol
LogP5.88
Rot. Bonds14

About methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-4-phenylmethoxy-1-triethylsilyloxybutyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate

methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-4-phenylmethoxy-1-triethylsilyloxybutyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate (PubChem CID 178184626) has the molecular formula C34H52O9Si and a molecular weight of 632.87 g/mol. Its IUPAC name is methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-4-phenylmethoxy-1-triethylsilyloxybutyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-4-phenylmethoxy-1-triethylsilyloxybutyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
PubChem CID178184626
Molecular FormulaC34H52O9Si
Molecular Weight632.87 g/mol
Exact Mass632.34
IUPAC Namemethyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-4-phenylmethoxy-1-triethylsilyloxybutyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
SMILESCC[Si](CC)(CC)O[C@H](C(=O)CCOCc1ccccc1)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C34H52O9Si/c1-5-44(6-2,7-3)43-29(26(35)18-21-38-23-24-14-10-8-11-15-24)31-33-32(41-34(42-33)19-12-9-13-20-34)30-27(40-31)17-16-25(39-30)22-28(36)37-4/h8,10-11,14-15,25,27,29-33H,5-7,9,12-13,16-23H2,1-4H3/t25-,27+,29-,30+,31+,32+,33-/m1/s1
InChIKeyWRSQAAPRWFHXIN-LNOZAUIGSA-N
XLogP5.88
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.87
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-4-phenylmethoxy-1-triethylsilyloxybutyl]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 methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-4-phenylmethoxy-1-triethylsilyloxybutyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The IUPAC name of methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-4-phenylmethoxy-1-triethylsilyloxybutyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate (CID 178184626) is methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-4-phenylmethoxy-1-triethylsilyloxybutyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-4-phenylmethoxy-1-triethylsilyloxybutyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-4-phenylmethoxy-1-triethylsilyloxybutyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate is CC[Si](CC)(CC)O[C@H](C(=O)CCOCc1ccccc1)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-4-phenylmethoxy-1-triethylsilyloxybutyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The InChIKey is WRSQAAPRWFHXIN-LNOZAUIGSA-N. The full InChI is InChI=1S/C34H52O9Si/c1-5-44(6-2,7-3)43-29(26(35)18-21-38-23-24-14-10-8-11-15-24)31-33-32(41-34(42-33)19-12-9-13-20-34)30-27(40-31)17-16-25(39-30)22-28(36)37-4/h8,10-11,14-15,25,27,29-33H,5-7,9,12-13,16-23H2,1-4H3/t25-,27+,29-,30+,31+,32+,33-/m1/s1.
What are the key properties of methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-4-phenylmethoxy-1-triethylsilyloxybutyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-4-phenylmethoxy-1-triethylsilyloxybutyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate has a molecular weight of 632.87 g/mol, XLogP of 5.88, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-4-phenylmethoxy-1-triethylsilyloxybutyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate is sourced from PubChem (CID 178184626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).