[(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate

C16H26O5S3 — CID 101355202

IUPAC[(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate
SMILESCCS[C@@H]1C(=C(SC)SC)C(=O)[C@@H](OC(C)C)O[C@@H]1COC(C)=O
InChIInChI=1S/C16H26O5S3/c1-7-24-14-11(8-19-10(4)17)21-15(20-9(2)3)13(18)12(14)16(22-5)23-6/h9,11,14-15H,7-8H2,1-6H3/t11-,14+,15+/m1/s1
InChIKeyJKPJLBJIBZGXTI-UGFHNGPFSA-N
MW394.58 g/mol
LogP3.33
Rot. Bonds8

About [(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate

[(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate (PubChem CID 101355202) has the molecular formula C16H26O5S3 and a molecular weight of 394.58 g/mol. Its IUPAC name is [(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate
PubChem CID101355202
Molecular FormulaC16H26O5S3
Molecular Weight394.58 g/mol
Exact Mass394.09
IUPAC Name[(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate
SMILESCCS[C@@H]1C(=C(SC)SC)C(=O)[C@@H](OC(C)C)O[C@@H]1COC(C)=O
InChIInChI=1S/C16H26O5S3/c1-7-24-14-11(8-19-10(4)17)21-15(20-9(2)3)13(18)12(14)16(22-5)23-6/h9,11,14-15H,7-8H2,1-6H3/t11-,14+,15+/m1/s1
InChIKeyJKPJLBJIBZGXTI-UGFHNGPFSA-N
XLogP3.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate
CID 23249737
[(2R,4S,5S)-5-hydroxy-3-oxo-4-propan-2-yloxyoxolan-2-yl]methyl acetate
CID 70890644
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate
CID 15613269
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 101019548
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 10572588
[(3S,6S)-6-[(2R,5S)-6-(acetyloxymethyl)-4,5-dihydroxy-2-propan-2-yloxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 174148563
(3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate
CID 138577917
[(2R,3R,4R)-3,4-diacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 102319408
(4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate
CID 176987108
[(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-methoxyoxolan-2-yl]methyl acetate
CID 131879100
[(2S,3R,4S,5R,6S)-3,5-diacetyloxy-6-ethylsulfanyl-4-methoxyoxan-2-yl]methyl acetate
CID 22974878
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 70889340

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate (CID 101355202) is [(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate is CCS[C@@H]1C(=C(SC)SC)C(=O)[C@@H](OC(C)C)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate?
The InChIKey is JKPJLBJIBZGXTI-UGFHNGPFSA-N. The full InChI is InChI=1S/C16H26O5S3/c1-7-24-14-11(8-19-10(4)17)21-15(20-9(2)3)13(18)12(14)16(22-5)23-6/h9,11,14-15H,7-8H2,1-6H3/t11-,14+,15+/m1/s1.
What are the key properties of [(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate?
[(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate has a molecular weight of 394.58 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S)-4-[bis(methylsulfanyl)methylidene]-3-ethylsulfanyl-5-oxo-6-propan-2-yloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101355202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).