[(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate

C40H76O8S3Sn — CID 139683700

IUPAC[(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
SMILESCCCCOC(=O)CC[Sn](OC(=O)C(CS)CCCCCC(C)C)(OC(=O)C(CS)CCCCCC(C)C)OC(=O)C(CS)CCCCCC(C)C
InChIInChI=1S/3C11H22O2S.C7H13O2.Sn/c3*1-9(2)6-4-3-5-7-10(8-14)11(12)13;1-3-5-6-9-7(8)4-2;/h3*9-10,14H,3-8H2,1-2H3,(H,12,13);2-6H2,1H3;/q;;;;+3/p-3
InChIKeyULQGATPJSDDRIV-UHFFFAOYSA-K
MW899.95 g/mol
LogP10.75
Rot. Bonds33

About [(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate

[(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate (PubChem CID 139683700) has the molecular formula C40H76O8S3Sn and a molecular weight of 899.95 g/mol. Its IUPAC name is [(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate.

Molecular Properties

Compound Name[(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
PubChem CID139683700
Molecular FormulaC40H76O8S3Sn
Molecular Weight899.95 g/mol
Exact Mass900.37
IUPAC Name[(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
SMILESCCCCOC(=O)CC[Sn](OC(=O)C(CS)CCCCCC(C)C)(OC(=O)C(CS)CCCCCC(C)C)OC(=O)C(CS)CCCCCC(C)C
InChIInChI=1S/3C11H22O2S.C7H13O2.Sn/c3*1-9(2)6-4-3-5-7-10(8-14)11(12)13;1-3-5-6-9-7(8)4-2;/h3*9-10,14H,3-8H2,1-2H3,(H,12,13);2-6H2,1H3;/q;;;;+3/p-3
InChIKeyULQGATPJSDDRIV-UHFFFAOYSA-K
XLogP10.75
TPSA105.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.95
LogP ≤ 510.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate with MolForge

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Related Compounds

[bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 139683681
[butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate
CID 139892349
[dibutyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 140591803
[didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 139785475
butyl 10-methylundecanoate
CID 123469590
butyl 15-methylhexadecanoate
CID 91692813
[butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate
CID 139668458
16-methylheptadecyl pentanoate
CID 54533139
14-methylpentadecyl pentanoate
CID 157275601
17-methyloctadecyl pentanoate
CID 162024314
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039

Frequently Asked Questions

What is the IUPAC name of [(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate?
The IUPAC name of [(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate (CID 139683700) is [(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate.
What is the SMILES notation for [(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate?
The canonical SMILES for [(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate is CCCCOC(=O)CC[Sn](OC(=O)C(CS)CCCCCC(C)C)(OC(=O)C(CS)CCCCCC(C)C)OC(=O)C(CS)CCCCCC(C)C.
What is the InChIKey of [(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate?
The InChIKey is ULQGATPJSDDRIV-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H22O2S.C7H13O2.Sn/c3*1-9(2)6-4-3-5-7-10(8-14)11(12)13;1-3-5-6-9-7(8)4-2;/h3*9-10,14H,3-8H2,1-2H3,(H,12,13);2-6H2,1H3;/q;;;;+3/p-3.
What are the key properties of [(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate?
[(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate has a molecular weight of 899.95 g/mol, XLogP of 10.75, 33 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate is sourced from PubChem (CID 139683700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).