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

C33H58O10Si — CID 11399523

IUPAC3-[(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
SMILESCOCO[C@H]1C[C@@H](CC2COC(C)(C)OC2)O[C@@H]2C[C@@H]3O[C@@H]4CC[C@](C)(O[Si](C)(C)C)[C@@H](CCC=O)O[C@H]4CC[C@@]3(C)O[C@@H]12
InChIInChI=1S/C33H58O10Si/c1-31(2)37-19-22(20-38-31)16-23-17-26(36-21-35-5)30-27(39-23)18-29-32(3,42-30)13-11-24-25(41-29)12-14-33(4,43-44(6,7)8)28(40-24)10-9-15-34/h15,22-30H,9-14,16-21H2,1-8H3/t23-,24+,25-,26+,27-,28-,29+,30+,32-,33+/m1/s1
InChIKeyWSFCUYBPSDILTQ-CDJFTXHRSA-N
MW642.90 g/mol
LogP5.15
Rot. Bonds10

About 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

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 (PubChem CID 11399523) has the molecular formula C33H58O10Si and a molecular weight of 642.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID11399523
Molecular FormulaC33H58O10Si
Molecular Weight642.90 g/mol
Exact Mass642.38
IUPAC Name3-[(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
SMILESCOCO[C@H]1C[C@@H](CC2COC(C)(C)OC2)O[C@@H]2C[C@@H]3O[C@@H]4CC[C@](C)(O[Si](C)(C)C)[C@@H](CCC=O)O[C@H]4CC[C@@]3(C)O[C@@H]12
InChIInChI=1S/C33H58O10Si/c1-31(2)37-19-22(20-38-31)16-23-17-26(36-21-35-5)30-27(39-23)18-29-32(3,42-30)13-11-24-25(41-29)12-14-33(4,43-44(6,7)8)28(40-24)10-9-15-34/h15,22-30H,9-14,16-21H2,1-8H3/t23-,24+,25-,26+,27-,28-,29+,30+,32-,33+/m1/s1
InChIKeyWSFCUYBPSDILTQ-CDJFTXHRSA-N
XLogP5.15
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.90
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-6,7,11,12,17,21-hexamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butanal
CID 60007591
(3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butanal
CID 91349013
(1S,3R,6S,7R,9S,12R,14S,17S,19R)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-15-one
CID 10930223
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
(1S,3R,6S,7R,9S,12R,14R,17S,19R)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-15-one
CID 11039470
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-5-methoxyhexanal
CID 25223240

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCO[C@H]1C[C@@H](CC2COC(C)(C)OC2)O[C@@H]2C[C@@H]3O[C@@H]4CC[C@](C)(O[Si](C)(C)C)[C@@H](CCC=O)O[C@H]4CC[C@@]3(C)O[C@@H]12.
What is the InChIKey of 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?
The InChIKey is WSFCUYBPSDILTQ-CDJFTXHRSA-N. The full InChI is InChI=1S/C33H58O10Si/c1-31(2)37-19-22(20-38-31)16-23-17-26(36-21-35-5)30-27(39-23)18-29-32(3,42-30)13-11-24-25(41-29)12-14-33(4,43-44(6,7)8)28(40-24)10-9-15-34/h15,22-30H,9-14,16-21H2,1-8H3/t23-,24+,25-,26+,27-,28-,29+,30+,32-,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 642.90 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11399523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).