(4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one

C6H10O6 — CID 25119139

IUPAC(4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one
SMILESO=C1CO[C@@](O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H10O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h4-5,7,9-11H,1-2H2/t4-,5+,6+/m1/s1
InChIKeyOGBAYDAQTPAFEC-SRQIZXRXSA-N
MW178.14 g/mol
LogP-3.01
Rot. Bonds1

About (4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one

(4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one (PubChem CID 25119139) has the molecular formula C6H10O6 and a molecular weight of 178.14 g/mol. Its IUPAC name is (4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one.

Molecular Properties

Compound Name(4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one
PubChem CID25119139
Molecular FormulaC6H10O6
Molecular Weight178.14 g/mol
Exact Mass178.05
IUPAC Name(4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one
SMILESO=C1CO[C@@](O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H10O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h4-5,7,9-11H,1-2H2/t4-,5+,6+/m1/s1
InChIKeyOGBAYDAQTPAFEC-SRQIZXRXSA-N
XLogP-3.01
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-3.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one?
The IUPAC name of (4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one (CID 25119139) is (4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one.
What is the SMILES notation for (4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one?
The canonical SMILES for (4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one is O=C1CO[C@@](O)(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one?
The InChIKey is OGBAYDAQTPAFEC-SRQIZXRXSA-N. The full InChI is InChI=1S/C6H10O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h4-5,7,9-11H,1-2H2/t4-,5+,6+/m1/s1.
What are the key properties of (4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one?
(4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one has a molecular weight of 178.14 g/mol, XLogP of -3.01, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one is sourced from PubChem (CID 25119139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).