(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

C9H17NO5 — CID 53494397

IUPAC(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
SMILESC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@H](O)[C@@H](O)[C@H](CO)N21
InChIInChI=1S/C9H17NO5/c1-3-6(12)8(14)5-9(15)7(13)4(2-11)10(3)5/h3-9,11-15H,2H2,1H3/t3-,4+,5+,6-,7+,8+,9+/m1/s1
InChIKeyTXKSAMJHOAHOGY-OAYGQQOMSA-N
MW219.24 g/mol
LogP-3.12
Rot. Bonds1

About (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

(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 (PubChem CID 53494397) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53494397
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name(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
SMILESC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@H](O)[C@@H](O)[C@H](CO)N21
InChIInChI=1S/C9H17NO5/c1-3-6(12)8(14)5-9(15)7(13)4(2-11)10(3)5/h3-9,11-15H,2H2,1H3/t3-,4+,5+,6-,7+,8+,9+/m1/s1
InChIKeyTXKSAMJHOAHOGY-OAYGQQOMSA-N
XLogP-3.12
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-3.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,7R,8R)-5-(hydroxymethyl)-3-methyl-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 56930085
(1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 134861827
(1S,2R,3S,5R,8R)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 102084856
(1R,2S,3R,5S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 101446174
(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,5R,7R,8R)-5-(3-hydroxybutyl)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 11254004
(1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 14164816
(1R,2R,3R,7S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 16760066
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@H](O)[C@@H](O)[C@H](CO)N21.
What is the InChIKey of (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?
The InChIKey is TXKSAMJHOAHOGY-OAYGQQOMSA-N. The full InChI is InChI=1S/C9H17NO5/c1-3-6(12)8(14)5-9(15)7(13)4(2-11)10(3)5/h3-9,11-15H,2H2,1H3/t3-,4+,5+,6-,7+,8+,9+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 219.24 g/mol, XLogP of -3.12, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53494397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).