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

C10H19NO6 — CID 135042871

IUPAC(1R,2S,3S,5S,6S,8S)-3-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol
SMILESOC[C@@H](O)[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@H](O)[C@H](CO)N12
InChIInChI=1S/C10H19NO6/c12-2-5-6(14)1-4-9(16)10(17)8(11(4)5)7(15)3-13/h4-10,12-17H,1-3H2/t4-,5-,6-,7+,8-,9+,10-/m0/s1
InChIKeyONZKHSUQRIPLNN-ZFUNXBJBSA-N
MW249.26 g/mol
LogP-3.76
Rot. Bonds3

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

(1R,2S,3S,5S,6S,8S)-3-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol (PubChem CID 135042871) has the molecular formula C10H19NO6 and a molecular weight of 249.26 g/mol. Its IUPAC name is (1R,2S,3S,5S,6S,8S)-3-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol.

Molecular Properties

Compound Name(1R,2S,3S,5S,6S,8S)-3-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol
PubChem CID135042871
Molecular FormulaC10H19NO6
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Name(1R,2S,3S,5S,6S,8S)-3-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol
SMILESOC[C@@H](O)[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@H](O)[C@H](CO)N12
InChIInChI=1S/C10H19NO6/c12-2-5-6(14)1-4-9(16)10(17)8(11(4)5)7(15)3-13/h4-10,12-17H,1-3H2/t4-,5-,6-,7+,8-,9+,10-/m0/s1
InChIKeyONZKHSUQRIPLNN-ZFUNXBJBSA-N
XLogP-3.76
TPSA124.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.26
LogP ≤ 5-3.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Australine
CID 442628
Casuarine
CID 9859098
Cfgfjvaazqvwok-fmdgeedcsa-
CID 10420005
3-(Hydroxymethyl)-1,2,7-trihydroxypyrrolizidine
CID 72360
Alexine
CID 189377
3,7a-Diepialexine
CID 189605
(1S,2R,3R,7S,7aR)-3-Hydroxymethyl-1,2,7-trihydroxypyrrolizidine
CID 453575
Hyacinthacine A6
CID 11127013
Hyacinthacine B3
CID 10262292
(1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1,2,6,7-tetrol
CID 72199747
alpha-5-C-(1,3-Dihydroxybutyl)hyacinthacine A1
CID 10355288
alpha-5-C-(3-Hydroxybutyl)-7-epi-australine
CID 11254004

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S,6S,8S)-3-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol?
The IUPAC name of (1R,2S,3S,5S,6S,8S)-3-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol (CID 135042871) is (1R,2S,3S,5S,6S,8S)-3-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol.
What is the SMILES notation for (1R,2S,3S,5S,6S,8S)-3-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol?
The canonical SMILES for (1R,2S,3S,5S,6S,8S)-3-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol is OC[C@@H](O)[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@H](O)[C@H](CO)N12.
What is the InChIKey of (1R,2S,3S,5S,6S,8S)-3-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol?
The InChIKey is ONZKHSUQRIPLNN-ZFUNXBJBSA-N. The full InChI is InChI=1S/C10H19NO6/c12-2-5-6(14)1-4-9(16)10(17)8(11(4)5)7(15)3-13/h4-10,12-17H,1-3H2/t4-,5-,6-,7+,8-,9+,10-/m0/s1.
What are the key properties of (1R,2S,3S,5S,6S,8S)-3-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol?
(1R,2S,3S,5S,6S,8S)-3-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol has a molecular weight of 249.26 g/mol, XLogP of -3.76, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S,6S,8S)-3-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol is sourced from PubChem (CID 135042871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).