(4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one

C8H16O5S — CID 87772926

IUPAC(4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one
SMILESCSCCC(=O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O5S/c1-14-3-2-5(10)7(12)8(13)6(11)4-9/h6-9,11-13H,2-4H2,1H3/t6-,7+,8-/m1/s1
InChIKeyQUQFHXFDBRIYPO-GJMOJQLCSA-N
MW224.28 g/mol
LogP-1.62
Rot. Bonds7

About (4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one

(4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one (PubChem CID 87772926) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is (4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one.

Molecular Properties

Compound Name(4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one
PubChem CID87772926
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Name(4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one
SMILESCSCCC(=O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O5S/c1-14-3-2-5(10)7(12)8(13)6(11)4-9/h6-9,11-13H,2-4H2,1H3/t6-,7+,8-/m1/s1
InChIKeyQUQFHXFDBRIYPO-GJMOJQLCSA-N
XLogP-1.62
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one?
The IUPAC name of (4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one (CID 87772926) is (4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one.
What is the SMILES notation for (4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one?
The canonical SMILES for (4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one is CSCCC(=O)[C@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one?
The InChIKey is QUQFHXFDBRIYPO-GJMOJQLCSA-N. The full InChI is InChI=1S/C8H16O5S/c1-14-3-2-5(10)7(12)8(13)6(11)4-9/h6-9,11-13H,2-4H2,1H3/t6-,7+,8-/m1/s1.
What are the key properties of (4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one?
(4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one has a molecular weight of 224.28 g/mol, XLogP of -1.62, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one is sourced from PubChem (CID 87772926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).