hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol

C18H38O10 — CID 159317615

IUPAChexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol
SMILESOCC(O)CCC(O)CO.OC[C@@H]1CC[C@H](CO)O1.OC[C@H]1CC[C@H](CO)O1
InChIInChI=1S/C6H14O4.2C6H12O3/c7-3-5(9)1-2-6(10)4-8;2*7-3-5-1-2-6(4-8)9-5/h5-10H,1-4H2;2*5-8H,1-4H2/t;5-,6+;5-,6-/m..1/s1
InChIKeyLDINFHROMTWESG-YPUMMMILSA-N
MW414.49 g/mol
LogP-2.49
Rot. Bonds9

About hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol

hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol (PubChem CID 159317615) has the molecular formula C18H38O10 and a molecular weight of 414.49 g/mol. Its IUPAC name is hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol.

Molecular Properties

Compound Namehexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol
PubChem CID159317615
Molecular FormulaC18H38O10
Molecular Weight414.49 g/mol
Exact Mass414.25
IUPAC Namehexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol
SMILESOCC(O)CCC(O)CO.OC[C@@H]1CC[C@H](CO)O1.OC[C@H]1CC[C@H](CO)O1
InChIInChI=1S/C6H14O4.2C6H12O3/c7-3-5(9)1-2-6(10)4-8;2*7-3-5-1-2-6(4-8)9-5/h5-10H,1-4H2;2*5-8H,1-4H2/t;5-,6+;5-,6-/m..1/s1
InChIKeyLDINFHROMTWESG-YPUMMMILSA-N
XLogP-2.49
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 5-2.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol
CID 12886254
ethane-1,2-diamine;[5-(hydroxymethyl)oxolan-2-yl]methanol
CID 174792194
[(2R,5S)-5-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]oxolan-2-yl]methanol
CID 57325873
dioxetan-3-ylmethanol;propane-1,2,3-triol
CID 87331116
[5-(nitrosomethyl)oxolan-2-yl]methanol
CID 129146326
(2S)-4-cyclohexylbutane-1,2-diol
CID 11171243
[(2R,5R)-5-tert-butyloxolan-2-yl]methanol
CID 14506377
[(2S,5R)-5-prop-2-enyloxolan-2-yl]methanol
CID 25138505
[5-(3-methylbutoxymethyl)oxolan-2-yl]methanol
CID 67357677
[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxolan-2-yl]methanol
CID 11459641
ethane;(5-propan-2-yloxolan-2-yl)methanol
CID 170570841
6-(hydroxymethyl)oxane-2,3-diol
CID 22415851

Frequently Asked Questions

What is the IUPAC name of hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol?
The IUPAC name of hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol (CID 159317615) is hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol.
What is the SMILES notation for hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol?
The canonical SMILES for hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol is OCC(O)CCC(O)CO.OC[C@@H]1CC[C@H](CO)O1.OC[C@H]1CC[C@H](CO)O1.
What is the InChIKey of hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol?
The InChIKey is LDINFHROMTWESG-YPUMMMILSA-N. The full InChI is InChI=1S/C6H14O4.2C6H12O3/c7-3-5(9)1-2-6(10)4-8;2*7-3-5-1-2-6(4-8)9-5/h5-10H,1-4H2;2*5-8H,1-4H2/t;5-,6+;5-,6-/m..1/s1.
What are the key properties of hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol?
hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol has a molecular weight of 414.49 g/mol, XLogP of -2.49, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol is sourced from PubChem (CID 159317615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).