2-[methyl-bis[2-[(9E,12E)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9E,12E)-octadeca-9,12-dienoate

C61H108O6S3Sn — CID 6437700

IUPAC2-[methyl-bis[2-[(9E,12E)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCS[Sn](C)(SCCOC(=O)CCCCCCC/C=C/C/C=C/CCCCC)SCCOC(=O)CCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/3C20H36O2S.CH3.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;;/h3*6-7,9-10,23H,2-5,8,11-19H2,1H3;1H3;/q;;;;+3/p-3/b3*7-6+,10-9+;;
InChIKeyUGRICMDEZILJEC-QUNLTARISA-K
MW1152.44 g/mol
LogP19.82
Rot. Bonds54

About 2-[methyl-bis[2-[(9E,12E)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9E,12E)-octadeca-9,12-dienoate

2-[methyl-bis[2-[(9E,12E)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9E,12E)-octadeca-9,12-dienoate (PubChem CID 6437700) has the molecular formula C61H108O6S3Sn and a molecular weight of 1152.44 g/mol. Its IUPAC name is 2-[methyl-bis[2-[(9E,12E)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name2-[methyl-bis[2-[(9E,12E)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9E,12E)-octadeca-9,12-dienoate
PubChem CID6437700
Molecular FormulaC61H108O6S3Sn
Molecular Weight1152.44 g/mol
Exact Mass1152.63
IUPAC Name2-[methyl-bis[2-[(9E,12E)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCS[Sn](C)(SCCOC(=O)CCCCCCC/C=C/C/C=C/CCCCC)SCCOC(=O)CCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/3C20H36O2S.CH3.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;;/h3*6-7,9-10,23H,2-5,8,11-19H2,1H3;1H3;/q;;;;+3/p-3/b3*7-6+,10-9+;;
InChIKeyUGRICMDEZILJEC-QUNLTARISA-K
XLogP19.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds54
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.44
LogP ≤ 519.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-bis[2-[(9E,12E)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9E,12E)-octadeca-9,12-dienoate?
The IUPAC name of 2-[methyl-bis[2-[(9E,12E)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9E,12E)-octadeca-9,12-dienoate (CID 6437700) is 2-[methyl-bis[2-[(9E,12E)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9E,12E)-octadeca-9,12-dienoate.
What is the SMILES notation for 2-[methyl-bis[2-[(9E,12E)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9E,12E)-octadeca-9,12-dienoate?
The canonical SMILES for 2-[methyl-bis[2-[(9E,12E)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9E,12E)-octadeca-9,12-dienoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCS[Sn](C)(SCCOC(=O)CCCCCCC/C=C/C/C=C/CCCCC)SCCOC(=O)CCCCCCC/C=C/C/C=C/CCCCC.
What is the InChIKey of 2-[methyl-bis[2-[(9E,12E)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9E,12E)-octadeca-9,12-dienoate?
The InChIKey is UGRICMDEZILJEC-QUNLTARISA-K. The full InChI is InChI=1S/3C20H36O2S.CH3.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;;/h3*6-7,9-10,23H,2-5,8,11-19H2,1H3;1H3;/q;;;;+3/p-3/b3*7-6+,10-9+;;.
What are the key properties of 2-[methyl-bis[2-[(9E,12E)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9E,12E)-octadeca-9,12-dienoate?
2-[methyl-bis[2-[(9E,12E)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 1152.44 g/mol, XLogP of 19.82, 54 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-bis[2-[(9E,12E)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 6437700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).