(4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol

C6H12O6 — CID 59927511

IUPAC(4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol
SMILESOCC1OCC(O)(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3?,4-,5-/m1/s1
InChIKeyXFOMARSOADLZQX-YZNZAMEGSA-N
MW180.16 g/mol
LogP-3.22
Rot. Bonds1

About (4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol

(4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol (PubChem CID 59927511) has the molecular formula C6H12O6 and a molecular weight of 180.16 g/mol. Its IUPAC name is (4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol.

Molecular Properties

Compound Name(4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol
PubChem CID59927511
Molecular FormulaC6H12O6
Molecular Weight180.16 g/mol
Exact Mass180.06
IUPAC Name(4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol
SMILESOCC1OCC(O)(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3?,4-,5-/m1/s1
InChIKeyXFOMARSOADLZQX-YZNZAMEGSA-N
XLogP-3.22
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-3.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-(hydroxymethyl)-5-iodooxane-3,4,5-triol
CID 91589098
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 175303610
N-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 54288562
methyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
CID 91074786
(2R,3R,4R)-2-(hydroxymethyl)-4-methyloxolane-3,4-diol
CID 91038054
(3R,4R)-2-(hydroxymethyl)-4-methyloxolane-3,4-diol
CID 91418847
1-[(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 18650344
1-(2-chloroethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 70600770
(2S,3S,4S,5S,6R)-6-(aminomethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-2,3,4,5-tetrol
CID 57018621
4-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 91145820
N-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 69476720
(2R,3S,4S,4aR,6S,7R,8R,8aS)-2,6-bis(hydroxymethyl)-2,3,4,6,7,8-hexahydropyrano[3,2-b]pyran-3,4,4a,7,8,8a-hexol
CID 11529514

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol?
The IUPAC name of (4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol (CID 59927511) is (4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol.
What is the SMILES notation for (4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol?
The canonical SMILES for (4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol is OCC1OCC(O)(O)[C@H](O)[C@@H]1O.
What is the InChIKey of (4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol?
The InChIKey is XFOMARSOADLZQX-YZNZAMEGSA-N. The full InChI is InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3?,4-,5-/m1/s1.
What are the key properties of (4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol?
(4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol has a molecular weight of 180.16 g/mol, XLogP of -3.22, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol is sourced from PubChem (CID 59927511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).