methyl 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-(2-oxopropyl)-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetate

C38H52O9Si — CID 101162059

IUPACmethyl 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-(2-oxopropyl)-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetate
SMILESCC[Si](CC)(CC)[C@@]12C[C@H]3O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](CC(C)=O)O[C@@H]4C[C@@H]3O[C@H](CC(=O)OC)[C@@H]1O2
InChIInChI=1S/C38H52O9Si/c1-6-48(7-2,8-3)38-22-32-28(44-31(37(38)47-38)21-33(40)41-5)20-30-35(46-32)36(43-24-27-17-13-10-14-18-27)34(29(45-30)19-25(4)39)42-23-26-15-11-9-12-16-26/h9-18,28-32,34-37H,6-8,19-24H2,1-5H3/t28-,29-,30+,31+,32+,34-,35+,36+,37-,38-/m0/s1
InChIKeyIUSANPHPPHVVHV-ZHKOCWHYSA-N
MW680.91 g/mol
LogP5.97
Rot. Bonds14

About methyl 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-(2-oxopropyl)-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetate

methyl 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-(2-oxopropyl)-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetate (PubChem CID 101162059) has the molecular formula C38H52O9Si and a molecular weight of 680.91 g/mol. Its IUPAC name is methyl 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-(2-oxopropyl)-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-(2-oxopropyl)-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetate
PubChem CID101162059
Molecular FormulaC38H52O9Si
Molecular Weight680.91 g/mol
Exact Mass680.34
IUPAC Namemethyl 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-(2-oxopropyl)-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetate
SMILESCC[Si](CC)(CC)[C@@]12C[C@H]3O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](CC(C)=O)O[C@@H]4C[C@@H]3O[C@H](CC(=O)OC)[C@@H]1O2
InChIInChI=1S/C38H52O9Si/c1-6-48(7-2,8-3)38-22-32-28(44-31(37(38)47-38)21-33(40)41-5)20-30-35(46-32)36(43-24-27-17-13-10-14-18-27)34(29(45-30)19-25(4)39)42-23-26-15-11-9-12-16-26/h9-18,28-32,34-37H,6-8,19-24H2,1-5H3/t28-,29-,30+,31+,32+,34-,35+,36+,37-,38-/m0/s1
InChIKeyIUSANPHPPHVVHV-ZHKOCWHYSA-N
XLogP5.97
TPSA102.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.91
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-(2-oxopropyl)-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-(2-oxopropyl)-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetate?
The IUPAC name of methyl 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-(2-oxopropyl)-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetate (CID 101162059) is methyl 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-(2-oxopropyl)-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-(2-oxopropyl)-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-(2-oxopropyl)-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetate is CC[Si](CC)(CC)[C@@]12C[C@H]3O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](CC(C)=O)O[C@@H]4C[C@@H]3O[C@H](CC(=O)OC)[C@@H]1O2.
What is the InChIKey of methyl 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-(2-oxopropyl)-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetate?
The InChIKey is IUSANPHPPHVVHV-ZHKOCWHYSA-N. The full InChI is InChI=1S/C38H52O9Si/c1-6-48(7-2,8-3)38-22-32-28(44-31(37(38)47-38)21-33(40)41-5)20-30-35(46-32)36(43-24-27-17-13-10-14-18-27)34(29(45-30)19-25(4)39)42-23-26-15-11-9-12-16-26/h9-18,28-32,34-37H,6-8,19-24H2,1-5H3/t28-,29-,30+,31+,32+,34-,35+,36+,37-,38-/m0/s1.
What are the key properties of methyl 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-(2-oxopropyl)-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetate?
methyl 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-(2-oxopropyl)-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetate has a molecular weight of 680.91 g/mol, XLogP of 5.97, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-(2-oxopropyl)-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetate is sourced from PubChem (CID 101162059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).