methyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate

C21H41IO3SiSn — CID 11093313

IUPACmethyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate
SMILESC/C=C(\I)CCC(C(=O)OC)/C(=C/CCO[Si](C)(C)C(C)(C)C)[Sn](C)(C)C
InChIInChI=1S/C18H32IO3Si.3CH3.Sn/c1-8-16(19)13-12-15(17(20)21-5)11-9-10-14-22-23(6,7)18(2,3)4;;;;/h8-9,15H,10,12-14H2,1-7H3;3*1H3;/b11-9?,16-8-;;;;
InChIKeyHAAFWVGDXKVMKF-OUYUYYPRSA-N
MW615.26 g/mol
LogP7.11
Rot. Bonds10

About methyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate

methyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate (PubChem CID 11093313) has the molecular formula C21H41IO3SiSn and a molecular weight of 615.26 g/mol. Its IUPAC name is methyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate
PubChem CID11093313
Molecular FormulaC21H41IO3SiSn
Molecular Weight615.26 g/mol
Exact Mass616.09
IUPAC Namemethyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate
SMILESC/C=C(\I)CCC(C(=O)OC)/C(=C/CCO[Si](C)(C)C(C)(C)C)[Sn](C)(C)C
InChIInChI=1S/C18H32IO3Si.3CH3.Sn/c1-8-16(19)13-12-15(17(20)21-5)11-9-10-14-22-23(6,7)18(2,3)4;;;;/h8-9,15H,10,12-14H2,1-7H3;3*1H3;/b11-9?,16-8-;;;;
InChIKeyHAAFWVGDXKVMKF-OUYUYYPRSA-N
XLogP7.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.26
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
CID 131668139
tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate
CID 42600669
ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
CID 125295114
ethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate
CID 135074517
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylhex-3-enoate
CID 139263494
methyl (E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-tri(propan-2-yl)silyloxynon-5-enoate
CID 16756926
ethyl (4E,7E)-10-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyldeca-4,7-dienoate
CID 101013086
[(E,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,4-dimethylhept-5-en-3-yl] acetate
CID 101800845

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate?
The IUPAC name of methyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate (CID 11093313) is methyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate.
What is the SMILES notation for methyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate?
The canonical SMILES for methyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate is C/C=C(\I)CCC(C(=O)OC)/C(=C/CCO[Si](C)(C)C(C)(C)C)[Sn](C)(C)C.
What is the InChIKey of methyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate?
The InChIKey is HAAFWVGDXKVMKF-OUYUYYPRSA-N. The full InChI is InChI=1S/C18H32IO3Si.3CH3.Sn/c1-8-16(19)13-12-15(17(20)21-5)11-9-10-14-22-23(6,7)18(2,3)4;;;;/h8-9,15H,10,12-14H2,1-7H3;3*1H3;/b11-9?,16-8-;;;;.
What are the key properties of methyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate?
methyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate has a molecular weight of 615.26 g/mol, XLogP of 7.11, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate is sourced from PubChem (CID 11093313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).