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

C12H23NO4 — CID 162901542

IUPAC(1R,2R,3R,5S,8R)-5-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
SMILESC[C@H](O)CC[C@@H]1CC[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)N12
InChIInChI=1S/C12H23NO4/c1-7(15)2-3-8-4-5-9-11(16)12(17)10(6-14)13(8)9/h7-12,14-17H,2-6H2,1H3/t7-,8+,9+,10+,11+,12+/m0/s1
InChIKeyCGZUVSCEWJVPBT-VQJPJQAJSA-N
MW245.32 g/mol
LogP-0.92
Rot. Bonds4

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

(1R,2R,3R,5S,8R)-5-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol (PubChem CID 162901542) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (1R,2R,3R,5S,8R)-5-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol.

Molecular Properties

Compound Name(1R,2R,3R,5S,8R)-5-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
PubChem CID162901542
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(1R,2R,3R,5S,8R)-5-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
SMILESC[C@H](O)CC[C@@H]1CC[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)N12
InChIInChI=1S/C12H23NO4/c1-7(15)2-3-8-4-5-9-11(16)12(17)10(6-14)13(8)9/h7-12,14-17H,2-6H2,1H3/t7-,8+,9+,10+,11+,12+/m0/s1
InChIKeyCGZUVSCEWJVPBT-VQJPJQAJSA-N
XLogP-0.92
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3R,5S,8R)-5-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol with MolForge

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Related Compounds

(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,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
(2R)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol
CID 12049952
(2R)-7-[(3S,5S,8R)-5-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol
CID 102423684
5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 85416185
butane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol
CID 174804124
(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
[(2S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methanol
CID 59117705
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CID 130313759

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S,8R)-5-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
The IUPAC name of (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) is (1R,2R,3R,5S,8R)-5-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol.
What is the SMILES notation for (1R,2R,3R,5S,8R)-5-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
The canonical SMILES for (1R,2R,3R,5S,8R)-5-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol is C[C@H](O)CC[C@@H]1CC[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)N12.
What is the InChIKey of (1R,2R,3R,5S,8R)-5-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
The InChIKey is CGZUVSCEWJVPBT-VQJPJQAJSA-N. The full InChI is InChI=1S/C12H23NO4/c1-7(15)2-3-8-4-5-9-11(16)12(17)10(6-14)13(8)9/h7-12,14-17H,2-6H2,1H3/t7-,8+,9+,10+,11+,12+/m0/s1.
What are the key properties of (1R,2R,3R,5S,8R)-5-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
(1R,2R,3R,5S,8R)-5-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol has a molecular weight of 245.32 g/mol, XLogP of -0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S,8R)-5-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol is sourced from PubChem (CID 162901542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).