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

C26H54O4SiSn — CID 177450549

IUPAC(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoic acid
SMILESCCCC[Sn](/C=C/[C@@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)OC)(CCCC)CCCC
InChIInChI=1S/C14H27O4Si.3C4H9.Sn/c1-8-11(17-5)9-12(10-13(15)16)18-19(6,7)14(2,3)4;3*1-3-4-2;/h1,8,11-12H,9-10H2,2-7H3,(H,15,16);3*1,3-4H2,2H3;/t11-,12-;;;;/m0..../s1
InChIKeyMYFSKAQHJBWZBY-RDKDOERDSA-N
MW577.51 g/mol
LogP8.20
Rot. Bonds18

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

(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoic acid (PubChem CID 177450549) has the molecular formula C26H54O4SiSn and a molecular weight of 577.51 g/mol. Its IUPAC name is (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoic acid.

Molecular Properties

Compound Name(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoic acid
PubChem CID177450549
Molecular FormulaC26H54O4SiSn
Molecular Weight577.51 g/mol
Exact Mass578.28
IUPAC Name(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoic acid
SMILESCCCC[Sn](/C=C/[C@@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)OC)(CCCC)CCCC
InChIInChI=1S/C14H27O4Si.3C4H9.Sn/c1-8-11(17-5)9-12(10-13(15)16)18-19(6,7)14(2,3)4;3*1-3-4-2;/h1,8,11-12H,9-10H2,2-7H3,(H,15,16);3*1,3-4H2,2H3;/t11-,12-;;;;/m0..../s1
InChIKeyMYFSKAQHJBWZBY-RDKDOERDSA-N
XLogP8.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.51
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
CID 11682821
(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
CID 25146383
methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate
CID 25199404
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
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
(E)-(2R,3R,4R,5R)-3,5-Dimethoxy-2,4-dimethyl-7-tributylstannanyl-hept-6-enoic acid
CID 86675860
(3R)-5-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxo-7-prop-2-enoxyheptoxy]-3-[tert-butyl(dimethyl)silyl]oxypentanoic acid
CID 89570701

Frequently Asked Questions

What is the IUPAC name of (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoic acid?
The IUPAC name of (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoic acid (CID 177450549) is (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoic acid.
What is the SMILES notation for (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoic acid?
The canonical SMILES for (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoic acid is CCCC[Sn](/C=C/[C@@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)OC)(CCCC)CCCC.
What is the InChIKey of (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoic acid?
The InChIKey is MYFSKAQHJBWZBY-RDKDOERDSA-N. The full InChI is InChI=1S/C14H27O4Si.3C4H9.Sn/c1-8-11(17-5)9-12(10-13(15)16)18-19(6,7)14(2,3)4;3*1-3-4-2;/h1,8,11-12H,9-10H2,2-7H3,(H,15,16);3*1,3-4H2,2H3;/t11-,12-;;;;/m0..../s1.
What are the key properties of (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoic acid?
(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoic acid has a molecular weight of 577.51 g/mol, XLogP of 8.20, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoic acid is sourced from PubChem (CID 177450549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).