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

C9H17NO3 — CID 101446174

IUPAC(1R,2S,3R,5S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
SMILESC[C@H]1CC[C@H]2[C@@H](O)[C@@H](O)[C@@H](CO)N12
InChIInChI=1S/C9H17NO3/c1-5-2-3-6-8(12)9(13)7(4-11)10(5)6/h5-9,11-13H,2-4H2,1H3/t5-,6-,7+,8+,9-/m0/s1
InChIKeyAGLLYYHKZWZSKX-ABXGFROZSA-N
MW187.24 g/mol
LogP-1.06
Rot. Bonds1

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

(1R,2S,3R,5S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol (PubChem CID 101446174) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (1R,2S,3R,5S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
PubChem CID101446174
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(1R,2S,3R,5S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
SMILESC[C@H]1CC[C@H]2[C@@H](O)[C@@H](O)[C@@H](CO)N12
InChIInChI=1S/C9H17NO3/c1-5-2-3-6-8(12)9(13)7(4-11)10(5)6/h5-9,11-13H,2-4H2,1H3/t5-,6-,7+,8+,9-/m0/s1
InChIKeyAGLLYYHKZWZSKX-ABXGFROZSA-N
XLogP-1.06
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3S,5R,8R)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 102084856
(1S,2R,3R,5R,8R)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 11127013
(1R,2S,3R,5S,8aS)-3-(hydroxymethyl)-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-diol
CID 102530370
(1R,2R,3S,5S,8aR)-3-(hydroxymethyl)-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-diol
CID 122392067
(1R,2R,3R,5S,8R)-5-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 162901542
(1R,2R,3S,5R,6R,7S,8R)-3,7-bis(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol
CID 122218120
(1S,2S,3S,5R,6R,7S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol
CID 53494397
(5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methanol
CID 13013227
(1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
CID 10774503
(1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 14164816
(2R,3R,4R)-2-(hydroxymethyl)-1,4-dimethylpiperidin-3-ol
CID 164537384
(1R,2R,3R,7S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 16760066

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
The IUPAC name of (1R,2S,3R,5S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol (CID 101446174) is (1R,2S,3R,5S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol is C[C@H]1CC[C@H]2[C@@H](O)[C@@H](O)[C@@H](CO)N12.
What is the InChIKey of (1R,2S,3R,5S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
The InChIKey is AGLLYYHKZWZSKX-ABXGFROZSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-2-3-6-8(12)9(13)7(4-11)10(5)6/h5-9,11-13H,2-4H2,1H3/t5-,6-,7+,8+,9-/m0/s1.
What are the key properties of (1R,2S,3R,5S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
(1R,2S,3R,5S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol has a molecular weight of 187.24 g/mol, XLogP of -1.06, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol is sourced from PubChem (CID 101446174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).