(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

C6H10O6 — CID 22887200

IUPAC(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
SMILESO=C1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m0/s1
InChIKeyPHOQVHQSTUBQQK-RSJOWCBRSA-N
MW178.14 g/mol
LogP-3.01
Rot. Bonds1

About (3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one (PubChem CID 22887200) has the molecular formula C6H10O6 and a molecular weight of 178.14 g/mol. Its IUPAC name is (3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one.

Molecular Properties

Compound Name(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
PubChem CID22887200
Molecular FormulaC6H10O6
Molecular Weight178.14 g/mol
Exact Mass178.05
IUPAC Name(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
SMILESO=C1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m0/s1
InChIKeyPHOQVHQSTUBQQK-RSJOWCBRSA-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 (3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one?
The IUPAC name of (3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one (CID 22887200) is (3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one.
What is the SMILES notation for (3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one?
The canonical SMILES for (3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one is O=C1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one?
The InChIKey is PHOQVHQSTUBQQK-RSJOWCBRSA-N. The full InChI is InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m0/s1.
What are the key properties of (3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one?
(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-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 (3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one is sourced from PubChem (CID 22887200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).