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

C9H17NO4 — CID 10798184

IUPAC(1S,2R,3R,5S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
SMILESOC[C@@H]1CC[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N12
InChIInChI=1S/C9H17NO4/c11-3-5-1-2-6-8(13)9(14)7(4-12)10(5)6/h5-9,11-14H,1-4H2/t5-,6+,7+,8-,9+/m0/s1
InChIKeyFUAWVOXVXRKFNV-JTPBWFLFSA-N
MW203.24 g/mol
LogP-2.09
Rot. Bonds2

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

(1S,2R,3R,5S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol (PubChem CID 10798184) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (1S,2R,3R,5S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
PubChem CID10798184
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(1S,2R,3R,5S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
SMILESOC[C@@H]1CC[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N12
InChIInChI=1S/C9H17NO4/c11-3-5-1-2-6-8(13)9(14)7(4-12)10(5)6/h5-9,11-14H,1-4H2/t5-,6+,7+,8-,9+/m0/s1
InChIKeyFUAWVOXVXRKFNV-JTPBWFLFSA-N
XLogP-2.09
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
The IUPAC name of (1S,2R,3R,5S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol (CID 10798184) is (1S,2R,3R,5S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
The canonical SMILES for (1S,2R,3R,5S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol is OC[C@@H]1CC[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N12.
What is the InChIKey of (1S,2R,3R,5S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
The InChIKey is FUAWVOXVXRKFNV-JTPBWFLFSA-N. The full InChI is InChI=1S/C9H17NO4/c11-3-5-1-2-6-8(13)9(14)7(4-12)10(5)6/h5-9,11-14H,1-4H2/t5-,6+,7+,8-,9+/m0/s1.
What are the key properties of (1S,2R,3R,5S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
(1S,2R,3R,5S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol has a molecular weight of 203.24 g/mol, XLogP of -2.09, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol is sourced from PubChem (CID 10798184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).