[4-acetyloxy-6-[bis(ethylsulfanyl)methyl]-5-phenylmethoxyoxan-3-yl] acetate

C21H30O6S2 — CID 562647

IUPAC[4-acetyloxy-6-[bis(ethylsulfanyl)methyl]-5-phenylmethoxyoxan-3-yl] acetate
SMILESCCSC(SCC)C1OCC(OC(C)=O)C(OC(C)=O)C1OCc1ccccc1
InChIInChI=1S/C21H30O6S2/c1-5-28-21(29-6-2)20-19(24-12-16-10-8-7-9-11-16)18(27-15(4)23)17(13-25-20)26-14(3)22/h7-11,17-21H,5-6,12-13H2,1-4H3
InChIKeyLTQANBRHJSXOAR-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.67
Rot. Bonds10

About [4-acetyloxy-6-[bis(ethylsulfanyl)methyl]-5-phenylmethoxyoxan-3-yl] acetate

[4-acetyloxy-6-[bis(ethylsulfanyl)methyl]-5-phenylmethoxyoxan-3-yl] acetate (PubChem CID 562647) has the molecular formula C21H30O6S2 and a molecular weight of 442.60 g/mol. Its IUPAC name is [4-acetyloxy-6-[bis(ethylsulfanyl)methyl]-5-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-6-[bis(ethylsulfanyl)methyl]-5-phenylmethoxyoxan-3-yl] acetate
PubChem CID562647
Molecular FormulaC21H30O6S2
Molecular Weight442.60 g/mol
Exact Mass442.15
IUPAC Name[4-acetyloxy-6-[bis(ethylsulfanyl)methyl]-5-phenylmethoxyoxan-3-yl] acetate
SMILESCCSC(SCC)C1OCC(OC(C)=O)C(OC(C)=O)C1OCc1ccccc1
InChIInChI=1S/C21H30O6S2/c1-5-28-21(29-6-2)20-19(24-12-16-10-8-7-9-11-16)18(27-15(4)23)17(13-25-20)26-14(3)22/h7-11,17-21H,5-6,12-13H2,1-4H3
InChIKeyLTQANBRHJSXOAR-UHFFFAOYSA-N
XLogP3.67
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-acetyloxy-6-[bis(ethylsulfanyl)methyl]-5-phenylmethoxyoxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-6-[bis(ethylsulfanyl)methyl]-5-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [4-acetyloxy-6-[bis(ethylsulfanyl)methyl]-5-phenylmethoxyoxan-3-yl] acetate (CID 562647) is [4-acetyloxy-6-[bis(ethylsulfanyl)methyl]-5-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [4-acetyloxy-6-[bis(ethylsulfanyl)methyl]-5-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [4-acetyloxy-6-[bis(ethylsulfanyl)methyl]-5-phenylmethoxyoxan-3-yl] acetate is CCSC(SCC)C1OCC(OC(C)=O)C(OC(C)=O)C1OCc1ccccc1.
What is the InChIKey of [4-acetyloxy-6-[bis(ethylsulfanyl)methyl]-5-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is LTQANBRHJSXOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6S2/c1-5-28-21(29-6-2)20-19(24-12-16-10-8-7-9-11-16)18(27-15(4)23)17(13-25-20)26-14(3)22/h7-11,17-21H,5-6,12-13H2,1-4H3.
What are the key properties of [4-acetyloxy-6-[bis(ethylsulfanyl)methyl]-5-phenylmethoxyoxan-3-yl] acetate?
[4-acetyloxy-6-[bis(ethylsulfanyl)methyl]-5-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 442.60 g/mol, XLogP of 3.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-6-[bis(ethylsulfanyl)methyl]-5-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 562647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).