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

C9H17NO5 — CID 46897857

IUPAC(1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol
SMILESOC[C@H]1[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)N2C[C@@H]1O
InChIInChI=1S/C9H17NO5/c11-2-4-6(13)1-10-5(3-12)8(14)9(15)7(4)10/h4-9,11-15H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1
InChIKeyWQQQECZSNNTNJJ-FJYMVOSHSA-N
MW219.24 g/mol
LogP-3.26
Rot. Bonds2

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

(1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol (PubChem CID 46897857) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is (1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol.

Molecular Properties

Compound Name(1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol
PubChem CID46897857
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name(1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol
SMILESOC[C@H]1[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)N2C[C@@H]1O
InChIInChI=1S/C9H17NO5/c11-2-4-6(13)1-10-5(3-12)8(14)9(15)7(4)10/h4-9,11-15H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1
InChIKeyWQQQECZSNNTNJJ-FJYMVOSHSA-N
XLogP-3.26
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-3.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol?
The IUPAC name of (1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol (CID 46897857) is (1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol.
What is the SMILES notation for (1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol?
The canonical SMILES for (1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol is OC[C@H]1[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)N2C[C@@H]1O.
What is the InChIKey of (1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol?
The InChIKey is WQQQECZSNNTNJJ-FJYMVOSHSA-N. The full InChI is InChI=1S/C9H17NO5/c11-2-4-6(13)1-10-5(3-12)8(14)9(15)7(4)10/h4-9,11-15H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1.
What are the key properties of (1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol?
(1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol has a molecular weight of 219.24 g/mol, XLogP of -3.26, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol is sourced from PubChem (CID 46897857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).