tert-butyl-[(Z,2S,3R,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-en-3-yl]oxy-dimethylsilane

C23H39IO3Si — CID 11114018

IUPACtert-butyl-[(Z,2S,3R,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-en-3-yl]oxy-dimethylsilane
SMILESCOc1ccc(COC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)I)cc1
InChIInChI=1S/C23H39IO3Si/c1-17(14-19(3)24)22(27-28(8,9)23(4,5)6)18(2)15-26-16-20-10-12-21(25-7)13-11-20/h10-14,17-18,22H,15-16H2,1-9H3/b19-14-/t17-,18-,22+/m0/s1
InChIKeyXYKKVJFSVSMQDI-PJFGYDAISA-N
MW518.55 g/mol
LogP7.21
Rot. Bonds10

About tert-butyl-[(Z,2S,3R,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-en-3-yl]oxy-dimethylsilane

tert-butyl-[(Z,2S,3R,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-en-3-yl]oxy-dimethylsilane (PubChem CID 11114018) has the molecular formula C23H39IO3Si and a molecular weight of 518.55 g/mol. Its IUPAC name is tert-butyl-[(Z,2S,3R,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-en-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,2S,3R,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-en-3-yl]oxy-dimethylsilane
PubChem CID11114018
Molecular FormulaC23H39IO3Si
Molecular Weight518.55 g/mol
Exact Mass518.17
IUPAC Nametert-butyl-[(Z,2S,3R,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-en-3-yl]oxy-dimethylsilane
SMILESCOc1ccc(COC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)I)cc1
InChIInChI=1S/C23H39IO3Si/c1-17(14-19(3)24)22(27-28(8,9)23(4,5)6)18(2)15-26-16-20-10-12-21(25-7)13-11-20/h10-14,17-18,22H,15-16H2,1-9H3/b19-14-/t17-,18-,22+/m0/s1
InChIKeyXYKKVJFSVSMQDI-PJFGYDAISA-N
XLogP7.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.55
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z,2S,3R,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-en-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(Z,2S,3R,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-en-3-yl]oxy-dimethylsilane (CID 11114018) is tert-butyl-[(Z,2S,3R,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-en-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(Z,2S,3R,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-en-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(Z,2S,3R,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-en-3-yl]oxy-dimethylsilane is COc1ccc(COC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)I)cc1.
What is the InChIKey of tert-butyl-[(Z,2S,3R,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-en-3-yl]oxy-dimethylsilane?
The InChIKey is XYKKVJFSVSMQDI-PJFGYDAISA-N. The full InChI is InChI=1S/C23H39IO3Si/c1-17(14-19(3)24)22(27-28(8,9)23(4,5)6)18(2)15-26-16-20-10-12-21(25-7)13-11-20/h10-14,17-18,22H,15-16H2,1-9H3/b19-14-/t17-,18-,22+/m0/s1.
What are the key properties of tert-butyl-[(Z,2S,3R,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-en-3-yl]oxy-dimethylsilane?
tert-butyl-[(Z,2S,3R,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-en-3-yl]oxy-dimethylsilane has a molecular weight of 518.55 g/mol, XLogP of 7.21, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z,2S,3R,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-en-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 11114018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).