(4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol

C6H13NO6 — CID 69089174

IUPAC(4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol
SMILESOC[C@H]1ONOC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H13NO6/c8-1-4-6(11)5(10)3(9)2-12-7-13-4/h3-11H,1-2H2/t3-,4+,5+,6+/m0/s1
InChIKeyJFEXWDPJDCKLDB-SLPGGIOYSA-N
MW195.17 g/mol
LogP-3.10
Rot. Bonds1

About (4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol

(4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol (PubChem CID 69089174) has the molecular formula C6H13NO6 and a molecular weight of 195.17 g/mol. Its IUPAC name is (4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol.

Molecular Properties

Compound Name(4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol
PubChem CID69089174
Molecular FormulaC6H13NO6
Molecular Weight195.17 g/mol
Exact Mass195.07
IUPAC Name(4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol
SMILESOC[C@H]1ONOC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H13NO6/c8-1-4-6(11)5(10)3(9)2-12-7-13-4/h3-11H,1-2H2/t3-,4+,5+,6+/m0/s1
InChIKeyJFEXWDPJDCKLDB-SLPGGIOYSA-N
XLogP-3.10
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-3.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol with MolForge

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Related Compounds

(4R,5S,6R)-4-(hydroxymethyl)-1,3,2-dioxazepane-5,6-diol
CID 90120137
(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 6102335
(3R,4R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 59922885
ethane;2-(hydroxymethyl)oxolane-3,4-diol
CID 168985261
6-(hydroxymethyl)oxane-2,3,4,5-tetrol;heptakis(2-(hydroxymethyl)oxane-3,4,5-triol)
CID 171703405
(3S,4S,5S,6S)-5,6-bis(hydroxymethyl)oxane-3,4-diol
CID 166946041
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 174643366
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,4,5-triol
CID 52921646
(3S,4R,5R,6R)-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
CID 56626318

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol?
The IUPAC name of (4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol (CID 69089174) is (4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol.
What is the SMILES notation for (4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol?
The canonical SMILES for (4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol is OC[C@H]1ONOC[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol?
The InChIKey is JFEXWDPJDCKLDB-SLPGGIOYSA-N. The full InChI is InChI=1S/C6H13NO6/c8-1-4-6(11)5(10)3(9)2-12-7-13-4/h3-11H,1-2H2/t3-,4+,5+,6+/m0/s1.
What are the key properties of (4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol?
(4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol has a molecular weight of 195.17 g/mol, XLogP of -3.10, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol is sourced from PubChem (CID 69089174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).