(1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C8H15NO5 — CID 139392935

IUPAC(1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCNC1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H15NO5/c1-9-4-5(11)6(12)8(2-10)3-13-7(4)14-8/h4-7,9-12H,2-3H2,1H3/t4?,5-,6-,7+,8+/m1/s1
InChIKeyBSXBGNKXFAFXQA-CJMHCQAJSA-N
MW205.21 g/mol
LogP-2.59
Rot. Bonds2

About (1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 139392935) has the molecular formula C8H15NO5 and a molecular weight of 205.21 g/mol. Its IUPAC name is (1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID139392935
Molecular FormulaC8H15NO5
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name(1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCNC1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H15NO5/c1-9-4-5(11)6(12)8(2-10)3-13-7(4)14-8/h4-7,9-12H,2-3H2,1H3/t4?,5-,6-,7+,8+/m1/s1
InChIKeyBSXBGNKXFAFXQA-CJMHCQAJSA-N
XLogP-2.59
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-2.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 139392935) is (1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is CNC1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is BSXBGNKXFAFXQA-CJMHCQAJSA-N. The full InChI is InChI=1S/C8H15NO5/c1-9-4-5(11)6(12)8(2-10)3-13-7(4)14-8/h4-7,9-12H,2-3H2,1H3/t4?,5-,6-,7+,8+/m1/s1.
What are the key properties of (1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 205.21 g/mol, XLogP of -2.59, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 139392935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).