methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate

C27H52O7Si2 — CID 158521782

IUPACmethyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]2[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O7Si2/c1-17-23-19(31-20(15-22(28)29-11)24(17)34-35(12,13)25(2,3)4)14-18-21(32-23)16-30-36(33-18,26(5,6)7)27(8,9)10/h17-21,23-24H,14-16H2,1-13H3/t17-,18+,19-,20-,21+,23-,24+/m0/s1
InChIKeyWTBPERNBLFYDLV-YNALQIKGSA-N
MW544.88 g/mol
LogP5.96
Rot. Bonds4

About methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate

methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate (PubChem CID 158521782) has the molecular formula C27H52O7Si2 and a molecular weight of 544.88 g/mol. Its IUPAC name is methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate
PubChem CID158521782
Molecular FormulaC27H52O7Si2
Molecular Weight544.88 g/mol
Exact Mass544.33
IUPAC Namemethyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]2[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O7Si2/c1-17-23-19(31-20(15-22(28)29-11)24(17)34-35(12,13)25(2,3)4)14-18-21(32-23)16-30-36(33-18,26(5,6)7)27(8,9)10/h17-21,23-24H,14-16H2,1-13H3/t17-,18+,19-,20-,21+,23-,24+/m0/s1
InChIKeyWTBPERNBLFYDLV-YNALQIKGSA-N
XLogP5.96
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.88
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate?
The IUPAC name of methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate (CID 158521782) is methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate is COC(=O)C[C@@H]1O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]2[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate?
The InChIKey is WTBPERNBLFYDLV-YNALQIKGSA-N. The full InChI is InChI=1S/C27H52O7Si2/c1-17-23-19(31-20(15-22(28)29-11)24(17)34-35(12,13)25(2,3)4)14-18-21(32-23)16-30-36(33-18,26(5,6)7)27(8,9)10/h17-21,23-24H,14-16H2,1-13H3/t17-,18+,19-,20-,21+,23-,24+/m0/s1.
What are the key properties of methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate?
methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate has a molecular weight of 544.88 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate is sourced from PubChem (CID 158521782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).