(1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol

C7H12O6 — CID 131201440

IUPAC(1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol
SMILESOCC1O[C@H]2OC[C@@H](O)[C@]1(O)[C@@H]2O
InChIInChI=1S/C7H12O6/c8-1-4-7(11)3(9)2-12-6(13-4)5(7)10/h3-6,8-11H,1-2H2/t3-,4?,5-,6-,7-/m1/s1
InChIKeyIXUWXUJTMFQTFB-UHEPRFFZSA-N
MW192.17 g/mol
LogP-2.81
Rot. Bonds1

About (1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol

(1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol (PubChem CID 131201440) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is (1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol.

Molecular Properties

Compound Name(1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol
PubChem CID131201440
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name(1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol
SMILESOCC1O[C@H]2OC[C@@H](O)[C@]1(O)[C@@H]2O
InChIInChI=1S/C7H12O6/c8-1-4-7(11)3(9)2-12-6(13-4)5(7)10/h3-6,8-11H,1-2H2/t3-,4?,5-,6-,7-/m1/s1
InChIKeyIXUWXUJTMFQTFB-UHEPRFFZSA-N
XLogP-2.81
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-2.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol with MolForge

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Related Compounds

(2R,3S,4S)-3-ethyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 174354499
(2R,3S,4S,5S)-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol
CID 57006905
(2R,4R,5S)-2-(hydroxymethyl)-4-methyloxane-3,4,5-triol
CID 91029782
(2S,3R,4S,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 130874602
1,7-dihydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-5-one
CID 163419699
(1R,5S,6R,8R)-6-(aminomethyl)-2,7-dioxabicyclo[3.2.1]octane-5,8-diol
CID 130940266
(2R,3R,4S,5S)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 57254767
(2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol
CID 67687878
(3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 122386513
(3S,4S,5R,6S)-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 175006959
(2R,3S,4S,5S,6S)-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 70500752
(2R,3S,4R,5S)-3-[[4-(fluoromethyl)furan-3-yl]-hydroxymethyl]-2-(hydroxymethyl)oxane-3,4,5-triol
CID 123672439

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol?
The IUPAC name of (1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol (CID 131201440) is (1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol.
What is the SMILES notation for (1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol?
The canonical SMILES for (1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol is OCC1O[C@H]2OC[C@@H](O)[C@]1(O)[C@@H]2O.
What is the InChIKey of (1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol?
The InChIKey is IXUWXUJTMFQTFB-UHEPRFFZSA-N. The full InChI is InChI=1S/C7H12O6/c8-1-4-7(11)3(9)2-12-6(13-4)5(7)10/h3-6,8-11H,1-2H2/t3-,4?,5-,6-,7-/m1/s1.
What are the key properties of (1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol?
(1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol has a molecular weight of 192.17 g/mol, XLogP of -2.81, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol is sourced from PubChem (CID 131201440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).