[(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate

C19H40O8S2 — CID 163106445

IUPAC[(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate
SMILESCC(C)CCC[C@H](CCC[C@H](C)CCC[C@H](C)COS(=O)(=O)O)COS(=O)(=O)O
InChIInChI=1S/C19H40O8S2/c1-16(2)8-5-12-19(15-27-29(23,24)25)13-7-10-17(3)9-6-11-18(4)14-26-28(20,21)22/h16-19H,5-15H2,1-4H3,(H,20,21,22)(H,23,24,25)/t17-,18+,19-/m1/s1
InChIKeyWOCUWJQHAIJZGY-CEXWTWQISA-N
MW460.66 g/mol
LogP4.68
Rot. Bonds18

About [(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate

[(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate (PubChem CID 163106445) has the molecular formula C19H40O8S2 and a molecular weight of 460.66 g/mol. Its IUPAC name is [(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate
PubChem CID163106445
Molecular FormulaC19H40O8S2
Molecular Weight460.66 g/mol
Exact Mass460.22
IUPAC Name[(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate
SMILESCC(C)CCC[C@H](CCC[C@H](C)CCC[C@H](C)COS(=O)(=O)O)COS(=O)(=O)O
InChIInChI=1S/C19H40O8S2/c1-16(2)8-5-12-19(15-27-29(23,24)25)13-7-10-17(3)9-6-11-18(4)14-26-28(20,21)22/h16-19H,5-15H2,1-4H3,(H,20,21,22)(H,23,24,25)/t17-,18+,19-/m1/s1
InChIKeyWOCUWJQHAIJZGY-CEXWTWQISA-N
XLogP4.68
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate?
The IUPAC name of [(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate (CID 163106445) is [(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate.
What is the SMILES notation for [(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate?
The canonical SMILES for [(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate is CC(C)CCC[C@H](CCC[C@H](C)CCC[C@H](C)COS(=O)(=O)O)COS(=O)(=O)O.
What is the InChIKey of [(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate?
The InChIKey is WOCUWJQHAIJZGY-CEXWTWQISA-N. The full InChI is InChI=1S/C19H40O8S2/c1-16(2)8-5-12-19(15-27-29(23,24)25)13-7-10-17(3)9-6-11-18(4)14-26-28(20,21)22/h16-19H,5-15H2,1-4H3,(H,20,21,22)(H,23,24,25)/t17-,18+,19-/m1/s1.
What are the key properties of [(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate?
[(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate has a molecular weight of 460.66 g/mol, XLogP of 4.68, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate is sourced from PubChem (CID 163106445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).