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

C9H20O8 — CID 141001147

IUPAC(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;propane-1,3-diol
SMILESOCCCO.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O6.C3H8O2/c7-1-2-3(8)4(9)5(10)6(11)12-2;4-2-1-3-5/h2-11H,1H2;4-5H,1-3H2/t2-,3-,4+,5-,6?;/m1./s1
InChIKeyOAFUBYMHVRAELO-BMZZJELJSA-N
MW256.25 g/mol
LogP-3.86
Rot. Bonds3

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

(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;propane-1,3-diol (PubChem CID 141001147) has the molecular formula C9H20O8 and a molecular weight of 256.25 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;propane-1,3-diol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;propane-1,3-diol
PubChem CID141001147
Molecular FormulaC9H20O8
Molecular Weight256.25 g/mol
Exact Mass256.12
IUPAC Name(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;propane-1,3-diol
SMILESOCCCO.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O6.C3H8O2/c7-1-2-3(8)4(9)5(10)6(11)12-2;4-2-1-3-5/h2-11H,1H2;4-5H,1-3H2/t2-,3-,4+,5-,6?;/m1./s1
InChIKeyOAFUBYMHVRAELO-BMZZJELJSA-N
XLogP-3.86
TPSA150.84 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.25
LogP ≤ 5-3.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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

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Related Compounds

(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007
(3R,4S,5S,6R)-6-((15O)oxidanylmethyl)oxane-2,3,4,5-tetrol
CID 11492034
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563
(2R,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362
(2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 156615593
azane;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 70501516
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;hydrobromide
CID 175197027
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;hydrate
CID 174454865
bismuthane;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 173193774
(3S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;hydrochloride
CID 67086676
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;propane-1,3-diol?
The IUPAC name of (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;propane-1,3-diol (CID 141001147) is (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;propane-1,3-diol.
What is the SMILES notation for (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;propane-1,3-diol?
The canonical SMILES for (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;propane-1,3-diol is OCCCO.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;propane-1,3-diol?
The InChIKey is OAFUBYMHVRAELO-BMZZJELJSA-N. The full InChI is InChI=1S/C6H12O6.C3H8O2/c7-1-2-3(8)4(9)5(10)6(11)12-2;4-2-1-3-5/h2-11H,1H2;4-5H,1-3H2/t2-,3-,4+,5-,6?;/m1./s1.
What are the key properties of (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;propane-1,3-diol?
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;propane-1,3-diol has a molecular weight of 256.25 g/mol, XLogP of -3.86, 3 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;propane-1,3-diol is sourced from PubChem (CID 141001147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).