[bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate

C48H92O8S2Sn — CID 139833057

IUPAC[bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(S)C(=O)O[Sn](CCC(=O)OC)(CCC(=O)OC)OC(=O)C(S)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/2C20H40O2S.2C4H7O2.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)20(21)22;2*1-3-4(5)6-2;/h2*19,23H,2-18H2,1H3,(H,21,22);2*1,3H2,2H3;/q;;;;+2/p-2
InChIKeyKEVVXCUSDVIHQC-UHFFFAOYSA-L
MW980.10 g/mol
LogP14.54
Rot. Bonds44

About [bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate

[bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate (PubChem CID 139833057) has the molecular formula C48H92O8S2Sn and a molecular weight of 980.10 g/mol. Its IUPAC name is [bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate.

Molecular Properties

Compound Name[bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate
PubChem CID139833057
Molecular FormulaC48H92O8S2Sn
Molecular Weight980.10 g/mol
Exact Mass980.53
IUPAC Name[bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(S)C(=O)O[Sn](CCC(=O)OC)(CCC(=O)OC)OC(=O)C(S)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/2C20H40O2S.2C4H7O2.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)20(21)22;2*1-3-4(5)6-2;/h2*19,23H,2-18H2,1H3,(H,21,22);2*1,3H2,2H3;/q;;;;+2/p-2
InChIKeyKEVVXCUSDVIHQC-UHFFFAOYSA-L
XLogP14.54
TPSA105.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.10
LogP ≤ 514.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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[dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate
CID 139680475
dimethyl 4-nonylheptanedioate
CID 168749478
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
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dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 4-hydroxyoctadecanoate
CID 559005
methyl 9-hydroxyoctadecanoate
CID 593159
methyl 17-methyltetracosanoate
CID 91697154

Frequently Asked Questions

What is the IUPAC name of [bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate?
The IUPAC name of [bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate (CID 139833057) is [bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate.
What is the SMILES notation for [bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate?
The canonical SMILES for [bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate is CCCCCCCCCCCCCCCCCCC(S)C(=O)O[Sn](CCC(=O)OC)(CCC(=O)OC)OC(=O)C(S)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate?
The InChIKey is KEVVXCUSDVIHQC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H40O2S.2C4H7O2.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)20(21)22;2*1-3-4(5)6-2;/h2*19,23H,2-18H2,1H3,(H,21,22);2*1,3H2,2H3;/q;;;;+2/p-2.
What are the key properties of [bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate?
[bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate has a molecular weight of 980.10 g/mol, XLogP of 14.54, 44 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(3-methoxy-3-oxopropyl)-(2-sulfanylicosanoyloxy)stannyl] 2-sulfanylicosanoate is sourced from PubChem (CID 139833057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).