5-O-[2-(oxan-2-yloxy)ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-bromo-2,2-dimethylpentanedioate

C21H30BrNO6S2 — CID 88950772

IUPAC5-O-[2-(oxan-2-yloxy)ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-bromo-2,2-dimethylpentanedioate
SMILESCC(C)(CC(Br)C(=O)OCCOC1CCCCO1)C(=O)OCCSSc1ccccn1
InChIInChI=1S/C21H30BrNO6S2/c1-21(2,20(25)29-13-14-30-31-17-7-3-5-9-23-17)15-16(22)19(24)28-12-11-27-18-8-4-6-10-26-18/h3,5,7,9,16,18H,4,6,8,10-15H2,1-2H3
InChIKeyQVHSPJIKGNLKTL-UHFFFAOYSA-N
MW536.51 g/mol
LogP4.63
Rot. Bonds13

About 5-O-[2-(oxan-2-yloxy)ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-bromo-2,2-dimethylpentanedioate

5-O-[2-(oxan-2-yloxy)ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-bromo-2,2-dimethylpentanedioate (PubChem CID 88950772) has the molecular formula C21H30BrNO6S2 and a molecular weight of 536.51 g/mol. Its IUPAC name is 5-O-[2-(oxan-2-yloxy)ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-bromo-2,2-dimethylpentanedioate.

Molecular Properties

Compound Name5-O-[2-(oxan-2-yloxy)ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-bromo-2,2-dimethylpentanedioate
PubChem CID88950772
Molecular FormulaC21H30BrNO6S2
Molecular Weight536.51 g/mol
Exact Mass535.07
IUPAC Name5-O-[2-(oxan-2-yloxy)ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-bromo-2,2-dimethylpentanedioate
SMILESCC(C)(CC(Br)C(=O)OCCOC1CCCCO1)C(=O)OCCSSc1ccccn1
InChIInChI=1S/C21H30BrNO6S2/c1-21(2,20(25)29-13-14-30-31-17-7-3-5-9-23-17)15-16(22)19(24)28-12-11-27-18-8-4-6-10-26-18/h3,5,7,9,16,18H,4,6,8,10-15H2,1-2H3
InChIKeyQVHSPJIKGNLKTL-UHFFFAOYSA-N
XLogP4.63
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate
CID 54155676
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CID 118260606
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2-(oxan-2-yloxy)ethyl carbamate
CID 22442425
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CID 71216693
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2-(2-phenoxyethoxy)oxane
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CID 22152020

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(oxan-2-yloxy)ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-bromo-2,2-dimethylpentanedioate?
The IUPAC name of 5-O-[2-(oxan-2-yloxy)ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-bromo-2,2-dimethylpentanedioate (CID 88950772) is 5-O-[2-(oxan-2-yloxy)ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-bromo-2,2-dimethylpentanedioate.
What is the SMILES notation for 5-O-[2-(oxan-2-yloxy)ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-bromo-2,2-dimethylpentanedioate?
The canonical SMILES for 5-O-[2-(oxan-2-yloxy)ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-bromo-2,2-dimethylpentanedioate is CC(C)(CC(Br)C(=O)OCCOC1CCCCO1)C(=O)OCCSSc1ccccn1.
What is the InChIKey of 5-O-[2-(oxan-2-yloxy)ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-bromo-2,2-dimethylpentanedioate?
The InChIKey is QVHSPJIKGNLKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrNO6S2/c1-21(2,20(25)29-13-14-30-31-17-7-3-5-9-23-17)15-16(22)19(24)28-12-11-27-18-8-4-6-10-26-18/h3,5,7,9,16,18H,4,6,8,10-15H2,1-2H3.
What are the key properties of 5-O-[2-(oxan-2-yloxy)ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-bromo-2,2-dimethylpentanedioate?
5-O-[2-(oxan-2-yloxy)ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-bromo-2,2-dimethylpentanedioate has a molecular weight of 536.51 g/mol, XLogP of 4.63, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(oxan-2-yloxy)ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-bromo-2,2-dimethylpentanedioate is sourced from PubChem (CID 88950772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).