(1S,2R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol

C8H15NO3 — CID 10080851

IUPAC(1S,2R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2CCCN21
InChIInChI=1S/C8H15NO3/c10-4-6-8(12)7(11)5-2-1-3-9(5)6/h5-8,10-12H,1-4H2/t5-,6-,7+,8-/m1/s1
InChIKeySTFSMGASTIYWRS-OOJXKGFFSA-N
MW173.21 g/mol
LogP-1.45
Rot. Bonds1

About (1S,2R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol

(1S,2R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol (PubChem CID 10080851) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (1S,2R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
PubChem CID10080851
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(1S,2R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2CCCN21
InChIInChI=1S/C8H15NO3/c10-4-6-8(12)7(11)5-2-1-3-9(5)6/h5-8,10-12H,1-4H2/t5-,6-,7+,8-/m1/s1
InChIKeySTFSMGASTIYWRS-OOJXKGFFSA-N
XLogP-1.45
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
The IUPAC name of (1S,2R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol (CID 10080851) is (1S,2R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol.
What is the SMILES notation for (1S,2R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
The canonical SMILES for (1S,2R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol is OC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2CCCN21.
What is the InChIKey of (1S,2R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
The InChIKey is STFSMGASTIYWRS-OOJXKGFFSA-N. The full InChI is InChI=1S/C8H15NO3/c10-4-6-8(12)7(11)5-2-1-3-9(5)6/h5-8,10-12H,1-4H2/t5-,6-,7+,8-/m1/s1.
What are the key properties of (1S,2R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
(1S,2R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol has a molecular weight of 173.21 g/mol, XLogP of -1.45, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol is sourced from PubChem (CID 10080851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).