(4R,5S,6R)-4-(hydroxymethyl)-1,3,2-dioxazepane-5,6-diol

C5H11NO5 — CID 90120137

IUPAC(4R,5S,6R)-4-(hydroxymethyl)-1,3,2-dioxazepane-5,6-diol
SMILESOC[C@H]1ONOC[C@@H](O)[C@@H]1O
InChIInChI=1S/C5H11NO5/c7-1-4-5(9)3(8)2-10-6-11-4/h3-9H,1-2H2/t3-,4-,5+/m1/s1
InChIKeyBSQFVVGSOVQDEN-WDCZJNDASA-N
MW165.14 g/mol
LogP-2.46
Rot. Bonds1

About (4R,5S,6R)-4-(hydroxymethyl)-1,3,2-dioxazepane-5,6-diol

(4R,5S,6R)-4-(hydroxymethyl)-1,3,2-dioxazepane-5,6-diol (PubChem CID 90120137) has the molecular formula C5H11NO5 and a molecular weight of 165.14 g/mol. Its IUPAC name is (4R,5S,6R)-4-(hydroxymethyl)-1,3,2-dioxazepane-5,6-diol.

Molecular Properties

Compound Name(4R,5S,6R)-4-(hydroxymethyl)-1,3,2-dioxazepane-5,6-diol
PubChem CID90120137
Molecular FormulaC5H11NO5
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name(4R,5S,6R)-4-(hydroxymethyl)-1,3,2-dioxazepane-5,6-diol
SMILESOC[C@H]1ONOC[C@@H](O)[C@@H]1O
InChIInChI=1S/C5H11NO5/c7-1-4-5(9)3(8)2-10-6-11-4/h3-9H,1-2H2/t3-,4-,5+/m1/s1
InChIKeyBSQFVVGSOVQDEN-WDCZJNDASA-N
XLogP-2.46
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 5-2.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,5S,6R,7S)-4-(hydroxymethyl)-1,3,2-dioxazocane-5,6,7-triol
CID 69089174
ethane;2-(hydroxymethyl)oxolane-3,4-diol
CID 168985261
(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 6102335
(3R,4R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 59922885
(2R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7057906
(2R,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 148934060
(5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70641511
(3S,4S,5S,6S)-5,6-bis(hydroxymethyl)oxane-3,4-diol
CID 166946041
(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol;methanesulfonic acid
CID 173247961
(3S,4R,5R,6R)-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
CID 56626318
(2R,3S,4S)-2-(2-hydroxyethyl)oxolane-3,4-diol
CID 131000812
6-(hydroxymethyl)oxane-2,3,4,5-tetrol;heptakis(2-(hydroxymethyl)oxane-3,4,5-triol)
CID 171703405

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-4-(hydroxymethyl)-1,3,2-dioxazepane-5,6-diol?
The IUPAC name of (4R,5S,6R)-4-(hydroxymethyl)-1,3,2-dioxazepane-5,6-diol (CID 90120137) is (4R,5S,6R)-4-(hydroxymethyl)-1,3,2-dioxazepane-5,6-diol.
What is the SMILES notation for (4R,5S,6R)-4-(hydroxymethyl)-1,3,2-dioxazepane-5,6-diol?
The canonical SMILES for (4R,5S,6R)-4-(hydroxymethyl)-1,3,2-dioxazepane-5,6-diol is OC[C@H]1ONOC[C@@H](O)[C@@H]1O.
What is the InChIKey of (4R,5S,6R)-4-(hydroxymethyl)-1,3,2-dioxazepane-5,6-diol?
The InChIKey is BSQFVVGSOVQDEN-WDCZJNDASA-N. The full InChI is InChI=1S/C5H11NO5/c7-1-4-5(9)3(8)2-10-6-11-4/h3-9H,1-2H2/t3-,4-,5+/m1/s1.
What are the key properties of (4R,5S,6R)-4-(hydroxymethyl)-1,3,2-dioxazepane-5,6-diol?
(4R,5S,6R)-4-(hydroxymethyl)-1,3,2-dioxazepane-5,6-diol has a molecular weight of 165.14 g/mol, XLogP of -2.46, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-4-(hydroxymethyl)-1,3,2-dioxazepane-5,6-diol is sourced from PubChem (CID 90120137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).