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

C22H37IO3Si — CID 16732701

IUPACtert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-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\I)cc1
InChIInChI=1S/C22H37IO3Si/c1-17(13-14-23)21(26-27(7,8)22(3,4)5)18(2)15-25-16-19-9-11-20(24-6)12-10-19/h9-14,17-18,21H,15-16H2,1-8H3/b14-13-/t17-,18-,21-/m0/s1
InChIKeyKTHVDERQGCOPAQ-YJGVZCSDSA-N
MW504.53 g/mol
LogP6.82
Rot. Bonds10

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

tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane (PubChem CID 16732701) has the molecular formula C22H37IO3Si and a molecular weight of 504.53 g/mol. Its IUPAC name is tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane
PubChem CID16732701
Molecular FormulaC22H37IO3Si
Molecular Weight504.53 g/mol
Exact Mass504.16
IUPAC Nametert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-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\I)cc1
InChIInChI=1S/C22H37IO3Si/c1-17(13-14-23)21(26-27(7,8)22(3,4)5)18(2)15-25-16-19-9-11-20(24-6)12-10-19/h9-14,17-18,21H,15-16H2,1-8H3/b14-13-/t17-,18-,21-/m0/s1
InChIKeyKTHVDERQGCOPAQ-YJGVZCSDSA-N
XLogP6.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 56.82
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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Related Compounds

(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 177467980
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 58762106
tert-butyl-[(2R,3S,4S)-1-iodo-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentan-3-yl]oxy-dimethylsilane
CID 11329357
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
CID 134972578
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
(4S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-7,9-dimethyl-10-phenylmethoxydecan-2-one
CID 11318925
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040
(6S,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentyl]-5-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyldeca-7,9-dienamide
CID 58762099
(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol
CID 134841574
tert-butyl-[(E,2S,3R,4S)-2,4-dimethyl-1-phenylmethoxy-7-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane
CID 102121767
benzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate
CID 71623643

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane (CID 16732701) is tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-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\I)cc1.
What is the InChIKey of tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane?
The InChIKey is KTHVDERQGCOPAQ-YJGVZCSDSA-N. The full InChI is InChI=1S/C22H37IO3Si/c1-17(13-14-23)21(26-27(7,8)22(3,4)5)18(2)15-25-16-19-9-11-20(24-6)12-10-19/h9-14,17-18,21H,15-16H2,1-8H3/b14-13-/t17-,18-,21-/m0/s1.
What are the key properties of tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane?
tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane has a molecular weight of 504.53 g/mol, XLogP of 6.82, 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,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 16732701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).