(1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol

C9H17NO4 — CID 10774503

IUPAC(1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCCN21
InChIInChI=1S/C9H17NO4/c11-4-5-8(13)9(14)7-6(12)2-1-3-10(5)7/h5-9,11-14H,1-4H2/t5-,6+,7-,8-,9-/m1/s1
InChIKeyNBWZGRYPUGRGEC-ANZWQOBJSA-N
MW203.24 g/mol
LogP-2.09
Rot. Bonds1

About (1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol

(1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol (PubChem CID 10774503) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol.

Molecular Properties

Compound Name(1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
PubChem CID10774503
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCCN21
InChIInChI=1S/C9H17NO4/c11-4-5-8(13)9(14)7-6(12)2-1-3-10(5)7/h5-9,11-14H,1-4H2/t5-,6+,7-,8-,9-/m1/s1
InChIKeyNBWZGRYPUGRGEC-ANZWQOBJSA-N
XLogP-2.09
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-2.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,3R,7S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 16760066
(1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 14164816
(1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 171720870
3-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 130149283
N-[3-[[(1S,2R,3R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]methoxy]propyl]acetamide
CID 10946588
(1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylic acid
CID 59125271
(1R,8S,8aS)-1-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol
CID 102464087
(1R,2R,3R,6R,7S,8S)-6-fluoro-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 171345019
N-[[(1R,2R,3R,7S,8R)-1,2,7-trihydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl]acetamide
CID 91864564
(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,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol
CID 171346542
(1R,2S,3R,5S,8aS)-3-(hydroxymethyl)-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-diol
CID 102530370

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The IUPAC name of (1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol (CID 10774503) is (1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol.
What is the SMILES notation for (1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The canonical SMILES for (1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCCN21.
What is the InChIKey of (1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The InChIKey is NBWZGRYPUGRGEC-ANZWQOBJSA-N. The full InChI is InChI=1S/C9H17NO4/c11-4-5-8(13)9(14)7-6(12)2-1-3-10(5)7/h5-9,11-14H,1-4H2/t5-,6+,7-,8-,9-/m1/s1.
What are the key properties of (1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
(1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol has a molecular weight of 203.24 g/mol, XLogP of -2.09, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol is sourced from PubChem (CID 10774503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).