[(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate

C9H16O3S2 — CID 170710722

IUPAC[(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CSSC[C@@H]1O
InChIInChI=1S/C9H16O3S2/c1-9(2,3)8(11)12-7-5-14-13-4-6(7)10/h6-7,10H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyJMLLWCFPZMFQTH-BQBZGAKWSA-N
MW236.36 g/mol
LogP1.70
Rot. Bonds1

About [(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate

[(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate (PubChem CID 170710722) has the molecular formula C9H16O3S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is [(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate
PubChem CID170710722
Molecular FormulaC9H16O3S2
Molecular Weight236.36 g/mol
Exact Mass236.05
IUPAC Name[(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CSSC[C@@H]1O
InChIInChI=1S/C9H16O3S2/c1-9(2,3)8(11)12-7-5-14-13-4-6(7)10/h6-7,10H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyJMLLWCFPZMFQTH-BQBZGAKWSA-N
XLogP1.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate
CID 90662497
[(3R,4R,5R,6R)-4,5-dihydroxy-6-methoxyoxan-3-yl] 2,2-dimethylpropanoate
CID 139069783
(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate
CID 90002599
[(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
CID 14376633
[2-[(2-methylpropan-2-yl)oxy]cyclopentyl] 2,2-dimethylpropanoate
CID 118593263
[(3R,3aR,6S,6aS)-6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2,2-dimethylpropanoate
CID 11121347
[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate
CID 15263359
[(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate
CID 58644906
[(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate
CID 170542982
[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate
CID 12846337
CID 58107216
CID 58107216
[(2S,3S,4S,6S)-3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-methyloxan-4-yl] 2,2-dimethylpropanoate
CID 50937051

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate (CID 170710722) is [(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1CSSC[C@@H]1O.
What is the InChIKey of [(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate?
The InChIKey is JMLLWCFPZMFQTH-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H16O3S2/c1-9(2,3)8(11)12-7-5-14-13-4-6(7)10/h6-7,10H,4-5H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of [(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate?
[(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate has a molecular weight of 236.36 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 170710722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).