(2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane

C13H26O3S2 — CID 59971671

IUPAC(2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane
SMILESCOC[C@H]1O[C@@H](C)C(C)C1OCSSC(C)(C)C
InChIInChI=1S/C13H26O3S2/c1-9-10(2)16-11(7-14-6)12(9)15-8-17-18-13(3,4)5/h9-12H,7-8H2,1-6H3/t9?,10-,11+,12?/m0/s1
InChIKeyYYEMJSQKPUIVRJ-LVFLEHKBSA-N
MW294.48 g/mol
LogP3.58
Rot. Bonds6

About (2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane

(2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane (PubChem CID 59971671) has the molecular formula C13H26O3S2 and a molecular weight of 294.48 g/mol. Its IUPAC name is (2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane.

Molecular Properties

Compound Name(2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane
PubChem CID59971671
Molecular FormulaC13H26O3S2
Molecular Weight294.48 g/mol
Exact Mass294.13
IUPAC Name(2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane
SMILESCOC[C@H]1O[C@@H](C)C(C)C1OCSSC(C)(C)C
InChIInChI=1S/C13H26O3S2/c1-9-10(2)16-11(7-14-6)12(9)15-8-17-18-13(3,4)5/h9-12H,7-8H2,1-6H3/t9?,10-,11+,12?/m0/s1
InChIKeyYYEMJSQKPUIVRJ-LVFLEHKBSA-N
XLogP3.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane 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 (2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane?
The IUPAC name of (2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane (CID 59971671) is (2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane.
What is the SMILES notation for (2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane?
The canonical SMILES for (2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane is COC[C@H]1O[C@@H](C)C(C)C1OCSSC(C)(C)C.
What is the InChIKey of (2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane?
The InChIKey is YYEMJSQKPUIVRJ-LVFLEHKBSA-N. The full InChI is InChI=1S/C13H26O3S2/c1-9-10(2)16-11(7-14-6)12(9)15-8-17-18-13(3,4)5/h9-12H,7-8H2,1-6H3/t9?,10-,11+,12?/m0/s1.
What are the key properties of (2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane?
(2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane has a molecular weight of 294.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane is sourced from PubChem (CID 59971671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).