(2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

C12H24O12 — CID 141491100

IUPAC(2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESO=C(CO)[C@@H](O)[C@@H](O)[C@H](O)CO.OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/2C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6;7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2;3,5-9,11-12H,1-2H2/t3-,4-,5+,6+;3-,5+,6-/m11/s1
InChIKeyXEPQBYNVTQMEKI-GNKOKXEHSA-N
MW360.31 g/mol
LogP-6.60
Rot. Bonds6

About (2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

(2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 141491100) has the molecular formula C12H24O12 and a molecular weight of 360.31 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID141491100
Molecular FormulaC12H24O12
Molecular Weight360.31 g/mol
Exact Mass360.13
IUPAC Name(2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESO=C(CO)[C@@H](O)[C@@H](O)[C@H](O)CO.OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/2C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6;7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2;3,5-9,11-12H,1-2H2/t3-,4-,5+,6+;3-,5+,6-/m11/s1
InChIKeyXEPQBYNVTQMEKI-GNKOKXEHSA-N
XLogP-6.60
TPSA228.60 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500360.31
LogP ≤ 5-6.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one with MolForge

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Related Compounds

(4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71751872
(3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol
CID 90472720
(4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 22814148
(2S,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971021
(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;3,4,5,6-tetrahydroxyhexan-2-one
CID 163567885
(1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one
CID 158370527
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174808782

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (CID 141491100) is (2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for (2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)CO.OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is XEPQBYNVTQMEKI-GNKOKXEHSA-N. The full InChI is InChI=1S/2C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6;7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2;3,5-9,11-12H,1-2H2/t3-,4-,5+,6+;3-,5+,6-/m11/s1.
What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
(2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 360.31 g/mol, XLogP of -6.60, 6 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 141491100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).