(4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane

C22H44O3S — CID 162458933

IUPAC(4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane
SMILESCCCCCCCCSCCCCCCCCOC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C22H44O3S/c1-4-5-6-7-11-14-17-26-18-15-12-9-8-10-13-16-23-19-21-20-24-22(2,3)25-21/h21H,4-20H2,1-3H3/t21-/m1/s1
InChIKeyUXUQIWLHBAYOAH-OAQYLSRUSA-N
MW388.66 g/mol
LogP6.59
Rot. Bonds18

About (4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane

(4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane (PubChem CID 162458933) has the molecular formula C22H44O3S and a molecular weight of 388.66 g/mol. Its IUPAC name is (4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane
PubChem CID162458933
Molecular FormulaC22H44O3S
Molecular Weight388.66 g/mol
Exact Mass388.30
IUPAC Name(4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane
SMILESCCCCCCCCSCCCCCCCCOC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C22H44O3S/c1-4-5-6-7-11-14-17-26-18-15-12-9-8-10-13-16-23-19-21-20-24-22(2,3)25-21/h21H,4-20H2,1-3H3/t21-/m1/s1
InChIKeyUXUQIWLHBAYOAH-OAQYLSRUSA-N
XLogP6.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.66
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane?
The IUPAC name of (4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane (CID 162458933) is (4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane.
What is the SMILES notation for (4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane?
The canonical SMILES for (4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane is CCCCCCCCSCCCCCCCCOC[C@@H]1COC(C)(C)O1.
What is the InChIKey of (4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane?
The InChIKey is UXUQIWLHBAYOAH-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H44O3S/c1-4-5-6-7-11-14-17-26-18-15-12-9-8-10-13-16-23-19-21-20-24-22(2,3)25-21/h21H,4-20H2,1-3H3/t21-/m1/s1.
What are the key properties of (4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane?
(4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane has a molecular weight of 388.66 g/mol, XLogP of 6.59, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 162458933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).