(3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid

C18H34O4Si — CID 134837095

IUPAC(3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid
SMILESC[C@H](CCC/C=C/C=C/[C@@H](O)CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O4Si/c1-15(22-23(5,6)18(2,3)4)12-10-8-7-9-11-13-16(19)14-17(20)21/h7,9,11,13,15-16,19H,8,10,12,14H2,1-6H3,(H,20,21)/b9-7+,13-11+/t15-,16-/m1/s1
InChIKeyIBHOPMHEYXXGLP-PKQXYMDBSA-N
MW342.55 g/mol
LogP4.51
Rot. Bonds10

About (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid

(3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid (PubChem CID 134837095) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid.

Molecular Properties

Compound Name(3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid
PubChem CID134837095
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name(3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid
SMILESC[C@H](CCC/C=C/C=C/[C@@H](O)CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O4Si/c1-15(22-23(5,6)18(2,3)4)12-10-8-7-9-11-13-16(19)14-17(20)21/h7,9,11,13,15-16,19H,8,10,12,14H2,1-6H3,(H,20,21)/b9-7+,13-11+/t15-,16-/m1/s1
InChIKeyIBHOPMHEYXXGLP-PKQXYMDBSA-N
XLogP4.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.51
H-Bond Donors ≤ 52
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Ieodomycin C
CID 53387506
methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate
CID 25199404
(E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid
CID 46192662
ethyl (4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate
CID 57327644
ethyl (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate
CID 57327646
methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate
CID 135007963
methyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate
CID 135036220
methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate
CID 135045945
methyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11-dimethyldodeca-6,10-dienoate
CID 14805432
(4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705947
2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-4-enoate
CID 45276075
3-[Tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 53754833

Frequently Asked Questions

What is the IUPAC name of (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid?
The IUPAC name of (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid (CID 134837095) is (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid.
What is the SMILES notation for (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid?
The canonical SMILES for (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid is C[C@H](CCC/C=C/C=C/[C@@H](O)CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid?
The InChIKey is IBHOPMHEYXXGLP-PKQXYMDBSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-15(22-23(5,6)18(2,3)4)12-10-8-7-9-11-13-16(19)14-17(20)21/h7,9,11,13,15-16,19H,8,10,12,14H2,1-6H3,(H,20,21)/b9-7+,13-11+/t15-,16-/m1/s1.
What are the key properties of (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid?
(3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid has a molecular weight of 342.55 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid is sourced from PubChem (CID 134837095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).