(2S,5R)-2-(3,4-dimethylpentan-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol

C13H26O5S — CID 54419399

IUPAC(2S,5R)-2-(3,4-dimethylpentan-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)C(C)C(C)S[C@@H]1OC(CO)[C@H](O)C(O)C1O
InChIInChI=1S/C13H26O5S/c1-6(2)7(3)8(4)19-13-12(17)11(16)10(15)9(5-14)18-13/h6-17H,5H2,1-4H3/t7?,8?,9?,10-,11?,12?,13-/m0/s1
InChIKeyVZSIZQCOECLQPY-OVAUBJDOSA-N
MW294.41 g/mol
LogP0.20
Rot. Bonds5

About (2S,5R)-2-(3,4-dimethylpentan-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,5R)-2-(3,4-dimethylpentan-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 54419399) has the molecular formula C13H26O5S and a molecular weight of 294.41 g/mol. Its IUPAC name is (2S,5R)-2-(3,4-dimethylpentan-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,5R)-2-(3,4-dimethylpentan-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID54419399
Molecular FormulaC13H26O5S
Molecular Weight294.41 g/mol
Exact Mass294.15
IUPAC Name(2S,5R)-2-(3,4-dimethylpentan-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)C(C)C(C)S[C@@H]1OC(CO)[C@H](O)C(O)C1O
InChIInChI=1S/C13H26O5S/c1-6(2)7(3)8(4)19-13-12(17)11(16)10(15)9(5-14)18-13/h6-17H,5H2,1-4H3/t7?,8?,9?,10-,11?,12?,13-/m0/s1
InChIKeyVZSIZQCOECLQPY-OVAUBJDOSA-N
XLogP0.20
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(3,4-dimethylpentan-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,5R)-2-(3,4-dimethylpentan-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 54419399) is (2S,5R)-2-(3,4-dimethylpentan-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,5R)-2-(3,4-dimethylpentan-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,5R)-2-(3,4-dimethylpentan-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)C(C)C(C)S[C@@H]1OC(CO)[C@H](O)C(O)C1O.
What is the InChIKey of (2S,5R)-2-(3,4-dimethylpentan-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VZSIZQCOECLQPY-OVAUBJDOSA-N. The full InChI is InChI=1S/C13H26O5S/c1-6(2)7(3)8(4)19-13-12(17)11(16)10(15)9(5-14)18-13/h6-17H,5H2,1-4H3/t7?,8?,9?,10-,11?,12?,13-/m0/s1.
What are the key properties of (2S,5R)-2-(3,4-dimethylpentan-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,5R)-2-(3,4-dimethylpentan-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 294.41 g/mol, XLogP of 0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(3,4-dimethylpentan-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 54419399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).