methyl (6Z,8E,10E,12S)-5,12-dihydroxy-7-methyl-13-trimethylsilyltrideca-6,8,10-trienoate

C18H32O4Si — CID 88894116

IUPACmethyl (6Z,8E,10E,12S)-5,12-dihydroxy-7-methyl-13-trimethylsilyltrideca-6,8,10-trienoate
SMILESCOC(=O)CCCC(O)/C=C(C)\C=C\C=C\[C@H](O)C[Si](C)(C)C
InChIInChI=1S/C18H32O4Si/c1-15(13-16(19)11-8-12-18(21)22-2)9-6-7-10-17(20)14-23(3,4)5/h6-7,9-10,13,16-17,19-20H,8,11-12,14H2,1-5H3/b9-6+,10-7+,15-13-/t16?,17-/m0/s1
InChIKeyZWBMCIZXLIMHIM-QOEMCEDJSA-N
MW340.54 g/mol
LogP3.45
Rot. Bonds10

About methyl (6Z,8E,10E,12S)-5,12-dihydroxy-7-methyl-13-trimethylsilyltrideca-6,8,10-trienoate

methyl (6Z,8E,10E,12S)-5,12-dihydroxy-7-methyl-13-trimethylsilyltrideca-6,8,10-trienoate (PubChem CID 88894116) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is methyl (6Z,8E,10E,12S)-5,12-dihydroxy-7-methyl-13-trimethylsilyltrideca-6,8,10-trienoate.

Molecular Properties

Compound Namemethyl (6Z,8E,10E,12S)-5,12-dihydroxy-7-methyl-13-trimethylsilyltrideca-6,8,10-trienoate
PubChem CID88894116
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Namemethyl (6Z,8E,10E,12S)-5,12-dihydroxy-7-methyl-13-trimethylsilyltrideca-6,8,10-trienoate
SMILESCOC(=O)CCCC(O)/C=C(C)\C=C\C=C\[C@H](O)C[Si](C)(C)C
InChIInChI=1S/C18H32O4Si/c1-15(13-16(19)11-8-12-18(21)22-2)9-6-7-10-17(20)14-23(3,4)5/h6-7,9-10,13,16-17,19-20H,8,11-12,14H2,1-5H3/b9-6+,10-7+,15-13-/t16?,17-/m0/s1
InChIKeyZWBMCIZXLIMHIM-QOEMCEDJSA-N
XLogP3.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6Z,8E,10E,12S)-5,12-dihydroxy-7-methyl-13-trimethylsilyltrideca-6,8,10-trienoate?
The IUPAC name of methyl (6Z,8E,10E,12S)-5,12-dihydroxy-7-methyl-13-trimethylsilyltrideca-6,8,10-trienoate (CID 88894116) is methyl (6Z,8E,10E,12S)-5,12-dihydroxy-7-methyl-13-trimethylsilyltrideca-6,8,10-trienoate.
What is the SMILES notation for methyl (6Z,8E,10E,12S)-5,12-dihydroxy-7-methyl-13-trimethylsilyltrideca-6,8,10-trienoate?
The canonical SMILES for methyl (6Z,8E,10E,12S)-5,12-dihydroxy-7-methyl-13-trimethylsilyltrideca-6,8,10-trienoate is COC(=O)CCCC(O)/C=C(C)\C=C\C=C\[C@H](O)C[Si](C)(C)C.
What is the InChIKey of methyl (6Z,8E,10E,12S)-5,12-dihydroxy-7-methyl-13-trimethylsilyltrideca-6,8,10-trienoate?
The InChIKey is ZWBMCIZXLIMHIM-QOEMCEDJSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-15(13-16(19)11-8-12-18(21)22-2)9-6-7-10-17(20)14-23(3,4)5/h6-7,9-10,13,16-17,19-20H,8,11-12,14H2,1-5H3/b9-6+,10-7+,15-13-/t16?,17-/m0/s1.
What are the key properties of methyl (6Z,8E,10E,12S)-5,12-dihydroxy-7-methyl-13-trimethylsilyltrideca-6,8,10-trienoate?
methyl (6Z,8E,10E,12S)-5,12-dihydroxy-7-methyl-13-trimethylsilyltrideca-6,8,10-trienoate has a molecular weight of 340.54 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6Z,8E,10E,12S)-5,12-dihydroxy-7-methyl-13-trimethylsilyltrideca-6,8,10-trienoate is sourced from PubChem (CID 88894116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).