(2-hydroxyacetyl)oxysulfanyl 2-hydroxy-8-methylnonanoate

C12H22O6S — CID 54234808

IUPAC(2-hydroxyacetyl)oxysulfanyl 2-hydroxy-8-methylnonanoate
SMILESCC(C)CCCCCC(O)C(=O)OSOC(=O)CO
InChIInChI=1S/C12H22O6S/c1-9(2)6-4-3-5-7-10(14)12(16)18-19-17-11(15)8-13/h9-10,13-14H,3-8H2,1-2H3
InChIKeyQLUHVTJVZNIWPJ-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.60
Rot. Bonds10

About (2-hydroxyacetyl)oxysulfanyl 2-hydroxy-8-methylnonanoate

(2-hydroxyacetyl)oxysulfanyl 2-hydroxy-8-methylnonanoate (PubChem CID 54234808) has the molecular formula C12H22O6S and a molecular weight of 294.37 g/mol. Its IUPAC name is (2-hydroxyacetyl)oxysulfanyl 2-hydroxy-8-methylnonanoate.

Molecular Properties

Compound Name(2-hydroxyacetyl)oxysulfanyl 2-hydroxy-8-methylnonanoate
PubChem CID54234808
Molecular FormulaC12H22O6S
Molecular Weight294.37 g/mol
Exact Mass294.11
IUPAC Name(2-hydroxyacetyl)oxysulfanyl 2-hydroxy-8-methylnonanoate
SMILESCC(C)CCCCCC(O)C(=O)OSOC(=O)CO
InChIInChI=1S/C12H22O6S/c1-9(2)6-4-3-5-7-10(14)12(16)18-19-17-11(15)8-13/h9-10,13-14H,3-8H2,1-2H3
InChIKeyQLUHVTJVZNIWPJ-UHFFFAOYSA-N
XLogP1.60
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-methylheptyl 2-hydroxyacetate
CID 139509874
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate
CID 141454855
2-hydroxy-17-methyloctadecanoic acid
CID 23427391
bis(6-methylheptyl) propanedioate
CID 141192474
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
14-methylpentadecyl 9-methyldecanoate
CID 139914480
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439
10-methylundecyl 9-methyldecanoate
CID 139914472
15-methylhexadecyl 4-methylpentanoate
CID 175048377

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyacetyl)oxysulfanyl 2-hydroxy-8-methylnonanoate?
The IUPAC name of (2-hydroxyacetyl)oxysulfanyl 2-hydroxy-8-methylnonanoate (CID 54234808) is (2-hydroxyacetyl)oxysulfanyl 2-hydroxy-8-methylnonanoate.
What is the SMILES notation for (2-hydroxyacetyl)oxysulfanyl 2-hydroxy-8-methylnonanoate?
The canonical SMILES for (2-hydroxyacetyl)oxysulfanyl 2-hydroxy-8-methylnonanoate is CC(C)CCCCCC(O)C(=O)OSOC(=O)CO.
What is the InChIKey of (2-hydroxyacetyl)oxysulfanyl 2-hydroxy-8-methylnonanoate?
The InChIKey is QLUHVTJVZNIWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6S/c1-9(2)6-4-3-5-7-10(14)12(16)18-19-17-11(15)8-13/h9-10,13-14H,3-8H2,1-2H3.
What are the key properties of (2-hydroxyacetyl)oxysulfanyl 2-hydroxy-8-methylnonanoate?
(2-hydroxyacetyl)oxysulfanyl 2-hydroxy-8-methylnonanoate has a molecular weight of 294.37 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyacetyl)oxysulfanyl 2-hydroxy-8-methylnonanoate is sourced from PubChem (CID 54234808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).