(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

C32H58O10Si — CID 11039470

IUPAC(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
SMILESCOCOCCC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4C(=O)C[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@]1(C)OCOC
InChIInChI=1S/C32H58O10Si/c1-30(2,3)43(8,9)38-19-22-17-23(33)29-26(39-22)18-28-32(5,42-29)15-13-24-25(41-28)12-14-31(4,37-21-35-7)27(40-24)11-10-16-36-20-34-6/h22,24-29H,10-21H2,1-9H3/t22-,24-,25+,26+,27+,28-,29-,31-,32+/m0/s1
InChIKeyDOQIVQAYGFPJEV-YNHCIKICSA-N
MW630.89 g/mol
LogP5.16
Rot. Bonds12

About (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

(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 (PubChem CID 11039470) has the molecular formula C32H58O10Si and a molecular weight of 630.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11039470
Molecular FormulaC32H58O10Si
Molecular Weight630.89 g/mol
Exact Mass630.38
IUPAC Name(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
SMILESCOCOCCC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4C(=O)C[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@]1(C)OCOC
InChIInChI=1S/C32H58O10Si/c1-30(2,3)43(8,9)38-19-22-17-23(33)29-26(39-22)18-28-32(5,42-29)15-13-24-25(41-28)12-14-31(4,37-21-35-7)27(40-24)11-10-16-36-20-34-6/h22,24-29H,10-21H2,1-9H3/t22-,24-,25+,26+,27+,28-,29-,31-,32+/m0/s1
InChIKeyDOQIVQAYGFPJEV-YNHCIKICSA-N
XLogP5.16
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.89
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
methyl (4R,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate
CID 11059626
methyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate
CID 11070615
1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one
CID 11316679
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
3-[(1S,3R,5S,7R,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,24,26-tetramethyl-10-oxo-27-tri(propan-2-yl)silyloxy-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-29-yl]propyl 2,2-dimethylpropanoate
CID 11434674
(1R,3R,5R)-3-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 21573579
(1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one
CID 101077329

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCOCCC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4C(=O)C[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@]1(C)OCOC.
What is the InChIKey of (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?
The InChIKey is DOQIVQAYGFPJEV-YNHCIKICSA-N. The full InChI is InChI=1S/C32H58O10Si/c1-30(2,3)43(8,9)38-19-22-17-23(33)29-26(39-22)18-28-32(5,42-29)15-13-24-25(41-28)12-14-31(4,37-21-35-7)27(40-24)11-10-16-36-20-34-6/h22,24-29H,10-21H2,1-9H3/t22-,24-,25+,26+,27+,28-,29-,31-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 630.89 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11039470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).