[(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane

C34H64O5S2Si2 — CID 11763813

IUPAC[(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane
SMILESC=CC(C[C@@H]1CC[C@@](C)(O[Si](CC)(CC)CC)[C@]2(CC[C@@]3(CCC[C@H](CC4SCCCS4)O3)O2)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C34H64O5S2Si2/c1-9-28(37-42(10-2,11-3)12-4)26-30-19-21-32(8,39-43(13-5,14-6)15-7)34(36-30)23-22-33(38-34)20-16-18-29(35-33)27-31-40-24-17-25-41-31/h9,28-31H,1,10-27H2,2-8H3/t28?,29-,30+,32-,33-,34-/m1/s1
InChIKeyBRHSWJNZQLNTOH-KJDCRAEISA-N
MW673.19 g/mol
LogP10.27
Rot. Bonds15

About [(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane

[(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane (PubChem CID 11763813) has the molecular formula C34H64O5S2Si2 and a molecular weight of 673.19 g/mol. Its IUPAC name is [(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane
PubChem CID11763813
Molecular FormulaC34H64O5S2Si2
Molecular Weight673.19 g/mol
Exact Mass672.37
IUPAC Name[(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane
SMILESC=CC(C[C@@H]1CC[C@@](C)(O[Si](CC)(CC)CC)[C@]2(CC[C@@]3(CCC[C@H](CC4SCCCS4)O3)O2)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C34H64O5S2Si2/c1-9-28(37-42(10-2,11-3)12-4)26-30-19-21-32(8,39-43(13-5,14-6)15-7)34(36-30)23-22-33(38-34)20-16-18-29(35-33)27-31-40-24-17-25-41-31/h9,28-31H,1,10-27H2,2-8H3/t28?,29-,30+,32-,33-,34-/m1/s1
InChIKeyBRHSWJNZQLNTOH-KJDCRAEISA-N
XLogP10.27
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.19
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane with MolForge

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Related Compounds

2-[(4R,6R,8R,10S,13R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-methyl-13-triethylsilyloxy-5,7,9-trioxadispiro[5.1.58.26]pentadecan-10-yl]ethanol
CID 11663915
triethyl-[[(4R,6R,8R,10S,13R)-10-(5-iodo-2-methylidenepentyl)-13-methyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane
CID 24850935
triethyl-[5-[(2S,3R,6S)-6-(5-iodo-2-methylidenepentyl)-2-methoxy-3-methyl-3-trimethylsilyloxyoxan-2-yl]pent-1-en-3-yloxy]silane
CID 57327492
tert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane
CID 101092276
4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane
CID 11053597
tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane
CID 101227890
2-[(1R,2S)-2-ethenyl-2-triethylsilyloxycyclopentyl]acetaldehyde
CID 10858505
tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate
CID 102256542
(1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 124541778
(1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one
CID 25067771
(2R)-2,9-bis(iodomethyl)-1,10-dioxaspiro[4.5]decane
CID 135041897
(1R)-1-[(4R,5R)-5-[(1R)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 10404886

Frequently Asked Questions

What is the IUPAC name of [(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane?
The IUPAC name of [(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane (CID 11763813) is [(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane.
What is the SMILES notation for [(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane?
The canonical SMILES for [(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane is C=CC(C[C@@H]1CC[C@@](C)(O[Si](CC)(CC)CC)[C@]2(CC[C@@]3(CCC[C@H](CC4SCCCS4)O3)O2)O1)O[Si](CC)(CC)CC.
What is the InChIKey of [(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane?
The InChIKey is BRHSWJNZQLNTOH-KJDCRAEISA-N. The full InChI is InChI=1S/C34H64O5S2Si2/c1-9-28(37-42(10-2,11-3)12-4)26-30-19-21-32(8,39-43(13-5,14-6)15-7)34(36-30)23-22-33(38-34)20-16-18-29(35-33)27-31-40-24-17-25-41-31/h9,28-31H,1,10-27H2,2-8H3/t28?,29-,30+,32-,33-,34-/m1/s1.
What are the key properties of [(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane?
[(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane has a molecular weight of 673.19 g/mol, XLogP of 10.27, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane is sourced from PubChem (CID 11763813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).