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

C20H38O4Si — CID 57327646

IUPACethyl (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate
SMILESCCOC(=O)C[C@H](O)/C=C/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O4Si/c1-8-23-19(22)16-18(21)15-13-11-9-10-12-14-17(2)24-25(6,7)20(3,4)5/h9,11,13,15,17-18,21H,8,10,12,14,16H2,1-7H3/b11-9+,15-13+/t17-,18-/m1/s1
InChIKeyIXFCGRGXNFKYNU-NGTKSXBZSA-N
MW370.61 g/mol
LogP4.99
Rot. Bonds11

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

ethyl (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate (PubChem CID 57327646) has the molecular formula C20H38O4Si and a molecular weight of 370.61 g/mol. Its IUPAC name is ethyl (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate.

Molecular Properties

Compound Nameethyl (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate
PubChem CID57327646
Molecular FormulaC20H38O4Si
Molecular Weight370.61 g/mol
Exact Mass370.25
IUPAC Nameethyl (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate
SMILESCCOC(=O)C[C@H](O)/C=C/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O4Si/c1-8-23-19(22)16-18(21)15-13-11-9-10-12-14-17(2)24-25(6,7)20(3,4)5/h9,11,13,15,17-18,21H,8,10,12,14,16H2,1-7H3/b11-9+,15-13+/t17-,18-/m1/s1
InChIKeyIXFCGRGXNFKYNU-NGTKSXBZSA-N
XLogP4.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R,4S,5E,7S,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 11091533
methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate
CID 25199404
ethyl (4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate
CID 57327644
(3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid
CID 134837095
ethyl (Z,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,6-dimethylhept-5-enoate
CID 134952080
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
2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-4-enoate
CID 45276075
methyl (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoate
CID 87513005
(5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid
CID 87513303

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate?
The IUPAC name of ethyl (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate (CID 57327646) is ethyl (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate.
What is the SMILES notation for ethyl (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate?
The canonical SMILES for ethyl (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate is CCOC(=O)C[C@H](O)/C=C/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate?
The InChIKey is IXFCGRGXNFKYNU-NGTKSXBZSA-N. The full InChI is InChI=1S/C20H38O4Si/c1-8-23-19(22)16-18(21)15-13-11-9-10-12-14-17(2)24-25(6,7)20(3,4)5/h9,11,13,15,17-18,21H,8,10,12,14,16H2,1-7H3/b11-9+,15-13+/t17-,18-/m1/s1.
What are the key properties of ethyl (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate?
ethyl (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate has a molecular weight of 370.61 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate is sourced from PubChem (CID 57327646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).