(1S,3R,6S,7R,9S,12R,14S,15S,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-ol

C32H60O10Si — CID 11039485

IUPAC(1S,3R,6S,7R,9S,12R,14S,15S,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-ol
SMILESCOCOCCC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](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/C32H60O10Si/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/h22-29,33H,10-21H2,1-9H3/t22-,23-,24-,25+,26+,27+,28-,29-,31-,32+/m0/s1
InChIKeyIXCPTPMZTFLYGL-SSVMYLJOSA-N
MW632.91 g/mol
LogP4.95
Rot. Bonds12

About (1S,3R,6S,7R,9S,12R,14S,15S,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-ol

(1S,3R,6S,7R,9S,12R,14S,15S,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-ol (PubChem CID 11039485) has the molecular formula C32H60O10Si and a molecular weight of 632.91 g/mol. Its IUPAC name is (1S,3R,6S,7R,9S,12R,14S,15S,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-ol.

Molecular Properties

Compound Name(1S,3R,6S,7R,9S,12R,14S,15S,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-ol
PubChem CID11039485
Molecular FormulaC32H60O10Si
Molecular Weight632.91 g/mol
Exact Mass632.40
IUPAC Name(1S,3R,6S,7R,9S,12R,14S,15S,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-ol
SMILESCOCOCCC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](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/C32H60O10Si/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/h22-29,33H,10-21H2,1-9H3/t22-,23-,24-,25+,26+,27+,28-,29-,31-,32+/m0/s1
InChIKeyIXCPTPMZTFLYGL-SSVMYLJOSA-N
XLogP4.95
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.91
LogP ≤ 54.95
H-Bond Donors ≤ 51
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,14S,15S,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-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7R,9S,12R,14S,15S,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-ol?
The IUPAC name of (1S,3R,6S,7R,9S,12R,14S,15S,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-ol (CID 11039485) is (1S,3R,6S,7R,9S,12R,14S,15S,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-ol.
What is the SMILES notation for (1S,3R,6S,7R,9S,12R,14S,15S,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-ol?
The canonical SMILES for (1S,3R,6S,7R,9S,12R,14S,15S,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-ol is COCOCCC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](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,14S,15S,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-ol?
The InChIKey is IXCPTPMZTFLYGL-SSVMYLJOSA-N. The full InChI is InChI=1S/C32H60O10Si/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/h22-29,33H,10-21H2,1-9H3/t22-,23-,24-,25+,26+,27+,28-,29-,31-,32+/m0/s1.
What are the key properties of (1S,3R,6S,7R,9S,12R,14S,15S,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-ol?
(1S,3R,6S,7R,9S,12R,14S,15S,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-ol has a molecular weight of 632.91 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7R,9S,12R,14S,15S,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-ol is sourced from PubChem (CID 11039485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).