3-[(1S,3R,6S,7R,9S,12R,14S,15S,19R)-6-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-17-methoxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal

C28H50O8Si — CID 10940527

IUPAC3-[(1S,3R,6S,7R,9S,12R,14S,15S,19R)-6-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-17-methoxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal
SMILESCOC1C[C@H](O)[C@@H]2O[C@]3(C)CC[C@@H]4O[C@H](CCC=O)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]4O[C@H]3C[C@H]2O1
InChIInChI=1S/C28H50O8Si/c1-26(2,3)37(7,8)36-28(5)14-12-20-19(32-22(28)10-9-15-29)11-13-27(4)23(33-20)17-21-25(35-27)18(30)16-24(31-6)34-21/h15,18-25,30H,9-14,16-17H2,1-8H3/t18-,19-,20+,21+,22+,23-,24?,25-,27+,28-/m0/s1
InChIKeyJHRIDUVZDFTVDB-REWGHWPJSA-N
MW542.79 g/mol
LogP4.51
Rot. Bonds6

About 3-[(1S,3R,6S,7R,9S,12R,14S,15S,19R)-6-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-17-methoxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal

3-[(1S,3R,6S,7R,9S,12R,14S,15S,19R)-6-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-17-methoxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal (PubChem CID 10940527) has the molecular formula C28H50O8Si and a molecular weight of 542.79 g/mol. Its IUPAC name is 3-[(1S,3R,6S,7R,9S,12R,14S,15S,19R)-6-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-17-methoxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal.

Molecular Properties

Compound Name3-[(1S,3R,6S,7R,9S,12R,14S,15S,19R)-6-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-17-methoxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal
PubChem CID10940527
Molecular FormulaC28H50O8Si
Molecular Weight542.79 g/mol
Exact Mass542.33
IUPAC Name3-[(1S,3R,6S,7R,9S,12R,14S,15S,19R)-6-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-17-methoxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal
SMILESCOC1C[C@H](O)[C@@H]2O[C@]3(C)CC[C@@H]4O[C@H](CCC=O)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]4O[C@H]3C[C@H]2O1
InChIInChI=1S/C28H50O8Si/c1-26(2,3)37(7,8)36-28(5)14-12-20-19(32-22(28)10-9-15-29)11-13-27(4)23(33-20)17-21-25(35-27)18(30)16-24(31-6)34-21/h15,18-25,30H,9-14,16-17H2,1-8H3/t18-,19-,20+,21+,22+,23-,24?,25-,27+,28-/m0/s1
InChIKeyJHRIDUVZDFTVDB-REWGHWPJSA-N
XLogP4.51
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.79
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(1S,3R,6S,7R,9S,12R,14S,15S,19R)-6-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-17-methoxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal with MolForge

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Related Compounds

3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-15-(methoxymethoxy)-6,12-dimethyl-6-trimethylsilyloxy-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal
CID 11399523
ethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate
CID 11958171

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,6S,7R,9S,12R,14S,15S,19R)-6-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-17-methoxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal?
The IUPAC name of 3-[(1S,3R,6S,7R,9S,12R,14S,15S,19R)-6-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-17-methoxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal (CID 10940527) is 3-[(1S,3R,6S,7R,9S,12R,14S,15S,19R)-6-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-17-methoxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal.
What is the SMILES notation for 3-[(1S,3R,6S,7R,9S,12R,14S,15S,19R)-6-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-17-methoxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal?
The canonical SMILES for 3-[(1S,3R,6S,7R,9S,12R,14S,15S,19R)-6-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-17-methoxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal is COC1C[C@H](O)[C@@H]2O[C@]3(C)CC[C@@H]4O[C@H](CCC=O)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]4O[C@H]3C[C@H]2O1.
What is the InChIKey of 3-[(1S,3R,6S,7R,9S,12R,14S,15S,19R)-6-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-17-methoxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal?
The InChIKey is JHRIDUVZDFTVDB-REWGHWPJSA-N. The full InChI is InChI=1S/C28H50O8Si/c1-26(2,3)37(7,8)36-28(5)14-12-20-19(32-22(28)10-9-15-29)11-13-27(4)23(33-20)17-21-25(35-27)18(30)16-24(31-6)34-21/h15,18-25,30H,9-14,16-17H2,1-8H3/t18-,19-,20+,21+,22+,23-,24?,25-,27+,28-/m0/s1.
What are the key properties of 3-[(1S,3R,6S,7R,9S,12R,14S,15S,19R)-6-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-17-methoxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal?
3-[(1S,3R,6S,7R,9S,12R,14S,15S,19R)-6-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-17-methoxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal has a molecular weight of 542.79 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,6S,7R,9S,12R,14S,15S,19R)-6-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-17-methoxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal is sourced from PubChem (CID 10940527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).