methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate

C20H34O7Si — CID 162773779

IUPACmethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]([C@@H](O)/C=C/[Si](C)(C)C)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1
InChIInChI=1S/C20H34O7Si/c1-20(2)26-18-16(13(21)9-10-28(4,5)6)25-14-8-7-12(11-15(22)23-3)24-17(14)19(18)27-20/h9-10,12-14,16-19,21H,7-8,11H2,1-6H3/b10-9+/t12-,13+,14+,16+,17+,18-,19+/m1/s1
InChIKeyISCGVBUYIUKNKW-MEHWCIODSA-N
MW414.57 g/mol
LogP2.18
Rot. Bonds5

About methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate

methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate (PubChem CID 162773779) has the molecular formula C20H34O7Si and a molecular weight of 414.57 g/mol. Its IUPAC name is methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
PubChem CID162773779
Molecular FormulaC20H34O7Si
Molecular Weight414.57 g/mol
Exact Mass414.21
IUPAC Namemethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]([C@@H](O)/C=C/[Si](C)(C)C)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1
InChIInChI=1S/C20H34O7Si/c1-20(2)26-18-16(13(21)9-10-28(4,5)6)25-14-8-7-12(11-15(22)23-3)24-17(14)19(18)27-20/h9-10,12-14,16-19,21H,7-8,11H2,1-6H3/b10-9+/t12-,13+,14+,16+,17+,18-,19+/m1/s1
InChIKeyISCGVBUYIUKNKW-MEHWCIODSA-N
XLogP2.18
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate 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 methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
The IUPAC name of methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate (CID 162773779) is methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate is COC(=O)C[C@H]1CC[C@@H]2O[C@@H]([C@@H](O)/C=C/[Si](C)(C)C)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1.
What is the InChIKey of methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
The InChIKey is ISCGVBUYIUKNKW-MEHWCIODSA-N. The full InChI is InChI=1S/C20H34O7Si/c1-20(2)26-18-16(13(21)9-10-28(4,5)6)25-14-8-7-12(11-15(22)23-3)24-17(14)19(18)27-20/h9-10,12-14,16-19,21H,7-8,11H2,1-6H3/b10-9+/t12-,13+,14+,16+,17+,18-,19+/m1/s1.
What are the key properties of methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate has a molecular weight of 414.57 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate is sourced from PubChem (CID 162773779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).