(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol

C9H16NO3+ — CID 101286187

IUPAC(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol
SMILESC[N@@+]12CC=C(CO)[C@]1(O)[C@H](O)CC2
InChIInChI=1S/C9H16NO3/c1-10-4-2-7(6-11)9(10,13)8(12)3-5-10/h2,8,11-13H,3-6H2,1H3/q+1/t8-,9+,10+/m1/s1
InChIKeyMHCDHCVYFDHGEB-UTLUCORTSA-N
MW186.23 g/mol
LogP-1.18
Rot. Bonds1

About (1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol

(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol (PubChem CID 101286187) has the molecular formula C9H16NO3+ and a molecular weight of 186.23 g/mol. Its IUPAC name is (1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol.

Molecular Properties

Compound Name(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol
PubChem CID101286187
Molecular FormulaC9H16NO3+
Molecular Weight186.23 g/mol
Exact Mass186.11
IUPAC Name(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol
SMILESC[N@@+]12CC=C(CO)[C@]1(O)[C@H](O)CC2
InChIInChI=1S/C9H16NO3/c1-10-4-2-7(6-11)9(10,13)8(12)3-5-10/h2,8,11-13H,3-6H2,1H3/q+1/t8-,9+,10+/m1/s1
InChIKeyMHCDHCVYFDHGEB-UTLUCORTSA-N
XLogP-1.18
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol?
The IUPAC name of (1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol (CID 101286187) is (1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol.
What is the SMILES notation for (1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol?
The canonical SMILES for (1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol is C[N@@+]12CC=C(CO)[C@]1(O)[C@H](O)CC2.
What is the InChIKey of (1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol?
The InChIKey is MHCDHCVYFDHGEB-UTLUCORTSA-N. The full InChI is InChI=1S/C9H16NO3/c1-10-4-2-7(6-11)9(10,13)8(12)3-5-10/h2,8,11-13H,3-6H2,1H3/q+1/t8-,9+,10+/m1/s1.
What are the key properties of (1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol?
(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol has a molecular weight of 186.23 g/mol, XLogP of -1.18, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol is sourced from PubChem (CID 101286187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).