methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoate

C27H56O4SiSn — CID 50901589

IUPACmethyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoate
SMILESCCCC[Sn](/C=C/[C@@H](C[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC)(CCCC)CCCC
InChIInChI=1S/C15H29O4Si.3C4H9.Sn/c1-9-12(17-5)10-13(11-14(16)18-6)19-20(7,8)15(2,3)4;3*1-3-4-2;/h1,9,12-13H,10-11H2,2-8H3;3*1,3-4H2,2H3;/t12-,13-;;;;/m0..../s1
InChIKeyDBJBBYVLARZCDW-FDUIRRPTSA-N
MW591.54 g/mol
LogP8.29
Rot. Bonds18

About methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoate

methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoate (PubChem CID 50901589) has the molecular formula C27H56O4SiSn and a molecular weight of 591.54 g/mol. Its IUPAC name is methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoate.

Molecular Properties

Compound Namemethyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoate
PubChem CID50901589
Molecular FormulaC27H56O4SiSn
Molecular Weight591.54 g/mol
Exact Mass592.30
IUPAC Namemethyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoate
SMILESCCCC[Sn](/C=C/[C@@H](C[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC)(CCCC)CCCC
InChIInChI=1S/C15H29O4Si.3C4H9.Sn/c1-9-12(17-5)10-13(11-14(16)18-6)19-20(7,8)15(2,3)4;3*1-3-4-2;/h1,9,12-13H,10-11H2,2-8H3;3*1,3-4H2,2H3;/t12-,13-;;;;/m0..../s1
InChIKeyDBJBBYVLARZCDW-FDUIRRPTSA-N
XLogP8.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.54
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate
CID 53235811
methyl (3S,5R,6E)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxynona-6,8-dienoate
CID 72948036
methyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate
CID 139257724
3,5-Bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid
CID 11058201
3-Oxo-5-trimethylsilyloxy-6-heptenoic acid methyl ester
CID 53718342
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate
CID 57407910
ethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate
CID 58782240
Ethyl 3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 85350934
ethyl 2-[(4R,6S)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate
CID 91024847
(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid
CID 101109246
methyl (E,5S)-7-tributylstannyl-5-tri(propan-2-yl)silyloxyhept-6-enoate
CID 175955553
methyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-6-enoate
CID 9994309

Frequently Asked Questions

What is the IUPAC name of methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoate?
The IUPAC name of methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoate (CID 50901589) is methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoate.
What is the SMILES notation for methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoate?
The canonical SMILES for methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoate is CCCC[Sn](/C=C/[C@@H](C[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC)(CCCC)CCCC.
What is the InChIKey of methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoate?
The InChIKey is DBJBBYVLARZCDW-FDUIRRPTSA-N. The full InChI is InChI=1S/C15H29O4Si.3C4H9.Sn/c1-9-12(17-5)10-13(11-14(16)18-6)19-20(7,8)15(2,3)4;3*1-3-4-2;/h1,9,12-13H,10-11H2,2-8H3;3*1,3-4H2,2H3;/t12-,13-;;;;/m0..../s1.
What are the key properties of methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoate?
methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoate has a molecular weight of 591.54 g/mol, XLogP of 8.29, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoate is sourced from PubChem (CID 50901589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).