methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate

C25H44O7Si — CID 11547584

IUPACmethyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@@H]2OC(CC)(CC)O[C@@H]21
InChIInChI=1S/C25H44O7Si/c1-10-17(32-33(8,9)24(4,5)6)20-22-23(31-25(11-2,12-3)30-22)21-18(29-20)14-13-16(28-21)15-19(26)27-7/h10,16-18,20-23H,1,11-15H2,2-9H3/t16-,17+,18+,20+,21+,22-,23+/m1/s1
InChIKeyGWCHPFDAGHCLMG-UWYAYLEVSA-N
MW484.71 g/mol
LogP4.74
Rot. Bonds8

About methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate

methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate (PubChem CID 11547584) has the molecular formula C25H44O7Si and a molecular weight of 484.71 g/mol. Its IUPAC name is methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
PubChem CID11547584
Molecular FormulaC25H44O7Si
Molecular Weight484.71 g/mol
Exact Mass484.29
IUPAC Namemethyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@@H]2OC(CC)(CC)O[C@@H]21
InChIInChI=1S/C25H44O7Si/c1-10-17(32-33(8,9)24(4,5)6)20-22-23(31-25(11-2,12-3)30-22)21-18(29-20)14-13-16(28-21)15-19(26)27-7/h10,16-18,20-23H,1,11-15H2,2-9H3/t16-,17+,18+,20+,21+,22-,23+/m1/s1
InChIKeyGWCHPFDAGHCLMG-UWYAYLEVSA-N
XLogP4.74
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.71
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-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)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
The IUPAC name of methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate (CID 11547584) is methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-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,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@@H]2OC(CC)(CC)O[C@@H]21.
What is the InChIKey of methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
The InChIKey is GWCHPFDAGHCLMG-UWYAYLEVSA-N. The full InChI is InChI=1S/C25H44O7Si/c1-10-17(32-33(8,9)24(4,5)6)20-22-23(31-25(11-2,12-3)30-22)21-18(29-20)14-13-16(28-21)15-19(26)27-7/h10,16-18,20-23H,1,11-15H2,2-9H3/t16-,17+,18+,20+,21+,22-,23+/m1/s1.
What are the key properties of methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate has a molecular weight of 484.71 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate is sourced from PubChem (CID 11547584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).