(2R,3S,4R,5S,6S)-2-ethoxy-6-methyl-2-sulfanyloxane-3,4,5-triol

C8H16O5S — CID 174689500

IUPAC(2R,3S,4R,5S,6S)-2-ethoxy-6-methyl-2-sulfanyloxane-3,4,5-triol
SMILESCCO[C@@]1(S)O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H16O5S/c1-3-12-8(14)7(11)6(10)5(9)4(2)13-8/h4-7,9-11,14H,3H2,1-2H3/t4-,5+,6+,7-,8+/m0/s1
InChIKeyMLAXJLPTFDDTKX-FMGWEMOISA-N
MW224.28 g/mol
LogP-0.89
Rot. Bonds2

About (2R,3S,4R,5S,6S)-2-ethoxy-6-methyl-2-sulfanyloxane-3,4,5-triol

(2R,3S,4R,5S,6S)-2-ethoxy-6-methyl-2-sulfanyloxane-3,4,5-triol (PubChem CID 174689500) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-2-ethoxy-6-methyl-2-sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-2-ethoxy-6-methyl-2-sulfanyloxane-3,4,5-triol
PubChem CID174689500
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Name(2R,3S,4R,5S,6S)-2-ethoxy-6-methyl-2-sulfanyloxane-3,4,5-triol
SMILESCCO[C@@]1(S)O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H16O5S/c1-3-12-8(14)7(11)6(10)5(9)4(2)13-8/h4-7,9-11,14H,3H2,1-2H3/t4-,5+,6+,7-,8+/m0/s1
InChIKeyMLAXJLPTFDDTKX-FMGWEMOISA-N
XLogP-0.89
TPSA79.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-6-methyloxane-2,2,3,4,5-pentol
CID 129203156
(5S,6R,7R,8R)-5-methyl-4-oxaspiro[2.5]octane-2,6,7,8-tetrol
CID 145429784
3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-sulfanyloxan-2-yl]propanoic acid
CID 22850435
ethyl (2R,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolane-2-carboxylate
CID 143865006
(3R,4R,5S,6S)-2-ethoxy-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 141134965
(3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 14752595
(2S,3R,4R,5R,6S)-2-(dimethoxyphosphorylmethyl)-6-methyloxane-2,3,4,5-tetrol
CID 102592889
(3S,5S)-2,2-bis(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 88976557
(2S,3R,4S,5S)-5-tert-butyl-5-ethyl-4-methoxy-2-methyloxolan-3-ol
CID 121444596
(3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 54008536
(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 121362213
(2S,4R,5S)-2-methoxy-2,3,6-trimethyloxane-3,4,5-triol
CID 70800080

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-2-ethoxy-6-methyl-2-sulfanyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6S)-2-ethoxy-6-methyl-2-sulfanyloxane-3,4,5-triol (CID 174689500) is (2R,3S,4R,5S,6S)-2-ethoxy-6-methyl-2-sulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6S)-2-ethoxy-6-methyl-2-sulfanyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6S)-2-ethoxy-6-methyl-2-sulfanyloxane-3,4,5-triol is CCO[C@@]1(S)O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6S)-2-ethoxy-6-methyl-2-sulfanyloxane-3,4,5-triol?
The InChIKey is MLAXJLPTFDDTKX-FMGWEMOISA-N. The full InChI is InChI=1S/C8H16O5S/c1-3-12-8(14)7(11)6(10)5(9)4(2)13-8/h4-7,9-11,14H,3H2,1-2H3/t4-,5+,6+,7-,8+/m0/s1.
What are the key properties of (2R,3S,4R,5S,6S)-2-ethoxy-6-methyl-2-sulfanyloxane-3,4,5-triol?
(2R,3S,4R,5S,6S)-2-ethoxy-6-methyl-2-sulfanyloxane-3,4,5-triol has a molecular weight of 224.28 g/mol, XLogP of -0.89, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-2-ethoxy-6-methyl-2-sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 174689500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).