triethyl-[[(4R,6R,8R,10S,13R)-4-(iodomethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane

C30H57IO5Si2 — CID 134878040

IUPACtriethyl-[[(4R,6R,8R,10S,13R)-4-(iodomethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane
SMILESC=CC(C[C@@H]1CC[C@@](C)(O[Si](CC)(CC)CC)[C@]2(CC[C@@]3(CCC[C@H](CI)O3)O2)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C30H57IO5Si2/c1-9-25(34-37(10-2,11-3)12-4)23-26-18-20-28(8,36-38(13-5,14-6)15-7)30(33-26)22-21-29(35-30)19-16-17-27(24-31)32-29/h9,25-27H,1,10-24H2,2-8H3/t25?,26-,27+,28+,29+,30+/m0/s1
InChIKeyRYTALGAYNMVNHY-XAGZMVNWSA-N
MW680.86 g/mol
LogP9.12
Rot. Bonds14

About triethyl-[[(4R,6R,8R,10S,13R)-4-(iodomethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane

triethyl-[[(4R,6R,8R,10S,13R)-4-(iodomethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane (PubChem CID 134878040) has the molecular formula C30H57IO5Si2 and a molecular weight of 680.86 g/mol. Its IUPAC name is triethyl-[[(4R,6R,8R,10S,13R)-4-(iodomethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane.

Molecular Properties

Compound Nametriethyl-[[(4R,6R,8R,10S,13R)-4-(iodomethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane
PubChem CID134878040
Molecular FormulaC30H57IO5Si2
Molecular Weight680.86 g/mol
Exact Mass680.28
IUPAC Nametriethyl-[[(4R,6R,8R,10S,13R)-4-(iodomethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane
SMILESC=CC(C[C@@H]1CC[C@@](C)(O[Si](CC)(CC)CC)[C@]2(CC[C@@]3(CCC[C@H](CI)O3)O2)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C30H57IO5Si2/c1-9-25(34-37(10-2,11-3)12-4)23-26-18-20-28(8,36-38(13-5,14-6)15-7)30(33-26)22-21-29(35-30)19-16-17-27(24-31)32-29/h9,25-27H,1,10-24H2,2-8H3/t25?,26-,27+,28+,29+,30+/m0/s1
InChIKeyRYTALGAYNMVNHY-XAGZMVNWSA-N
XLogP9.12
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.86
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethyl-[[(4R,6R,8R,10S,13R)-4-(iodomethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane?
The IUPAC name of triethyl-[[(4R,6R,8R,10S,13R)-4-(iodomethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane (CID 134878040) is triethyl-[[(4R,6R,8R,10S,13R)-4-(iodomethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane.
What is the SMILES notation for triethyl-[[(4R,6R,8R,10S,13R)-4-(iodomethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane?
The canonical SMILES for triethyl-[[(4R,6R,8R,10S,13R)-4-(iodomethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane is C=CC(C[C@@H]1CC[C@@](C)(O[Si](CC)(CC)CC)[C@]2(CC[C@@]3(CCC[C@H](CI)O3)O2)O1)O[Si](CC)(CC)CC.
What is the InChIKey of triethyl-[[(4R,6R,8R,10S,13R)-4-(iodomethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane?
The InChIKey is RYTALGAYNMVNHY-XAGZMVNWSA-N. The full InChI is InChI=1S/C30H57IO5Si2/c1-9-25(34-37(10-2,11-3)12-4)23-26-18-20-28(8,36-38(13-5,14-6)15-7)30(33-26)22-21-29(35-30)19-16-17-27(24-31)32-29/h9,25-27H,1,10-24H2,2-8H3/t25?,26-,27+,28+,29+,30+/m0/s1.
What are the key properties of triethyl-[[(4R,6R,8R,10S,13R)-4-(iodomethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane?
triethyl-[[(4R,6R,8R,10S,13R)-4-(iodomethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane has a molecular weight of 680.86 g/mol, XLogP of 9.12, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[[(4R,6R,8R,10S,13R)-4-(iodomethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane is sourced from PubChem (CID 134878040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).