2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate

C23H35NO6S2 — CID 176801850

IUPAC2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate
SMILESCC(CN(C)C)C(=O)OCCSSCCOC(=O)Cc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C23H35NO6S2/c1-18(17-24(2)3)23(26)29-13-15-32-31-14-12-27-21(25)16-19-7-9-20(10-8-19)30-22-6-4-5-11-28-22/h7-10,18,22H,4-6,11-17H2,1-3H3
InChIKeyDFTOCAUVIORFNA-UHFFFAOYSA-N
MW485.67 g/mol
LogP3.80
Rot. Bonds14

About 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate

2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate (PubChem CID 176801850) has the molecular formula C23H35NO6S2 and a molecular weight of 485.67 g/mol. Its IUPAC name is 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate.

Molecular Properties

Compound Name2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate
PubChem CID176801850
Molecular FormulaC23H35NO6S2
Molecular Weight485.67 g/mol
Exact Mass485.19
IUPAC Name2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate
SMILESCC(CN(C)C)C(=O)OCCSSCCOC(=O)Cc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C23H35NO6S2/c1-18(17-24(2)3)23(26)29-13-15-32-31-14-12-27-21(25)16-19-7-9-20(10-8-19)30-22-6-4-5-11-28-22/h7-10,18,22H,4-6,11-17H2,1-3H3
InChIKeyDFTOCAUVIORFNA-UHFFFAOYSA-N
XLogP3.80
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate
CID 176801875
2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate
CID 176801859
2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate
CID 176801825
2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dipropylamino)butanoate
CID 176801874
4-(oxan-2-yloxy)benzoic acid
CID 11183645
[4-(oxan-2-yloxy)phenyl]methyl prop-2-enoate
CID 19421220
1-[4-(oxan-2-yloxy)phenyl]ethanamine
CID 160804059
[4-(oxan-2-yloxy)phenyl]methanethiol
CID 11264585
2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate
CID 176801854
ethyl 2-[4-(oxan-2-yloxy)phenyl]-2-oxoacetate
CID 24722283
2-[4-(nitrosomethyl)phenoxy]oxane
CID 91171401
N-methyl-1-[4-(oxan-2-yloxy)phenyl]methanamine
CID 171418961

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate?
The IUPAC name of 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate (CID 176801850) is 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate.
What is the SMILES notation for 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate?
The canonical SMILES for 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate is CC(CN(C)C)C(=O)OCCSSCCOC(=O)Cc1ccc(OC2CCCCO2)cc1.
What is the InChIKey of 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate?
The InChIKey is DFTOCAUVIORFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6S2/c1-18(17-24(2)3)23(26)29-13-15-32-31-14-12-27-21(25)16-19-7-9-20(10-8-19)30-22-6-4-5-11-28-22/h7-10,18,22H,4-6,11-17H2,1-3H3.
What are the key properties of 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate?
2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate has a molecular weight of 485.67 g/mol, XLogP of 3.80, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate is sourced from PubChem (CID 176801850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).