(1R,2R,3S,9aR)-9a-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydroquinolizine-1,2,3-triol

C10H19NO4 — CID 168861223

IUPAC(1R,2R,3S,9aR)-9a-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydroquinolizine-1,2,3-triol
SMILESOC[C@@]12CCCCN1C[C@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C10H19NO4/c12-6-10-3-1-2-4-11(10)5-7(13)8(14)9(10)15/h7-9,12-15H,1-6H2/t7-,8+,9-,10+/m0/s1
InChIKeySCZMFTGAUWJUSB-QCLAVDOMSA-N
MW217.26 g/mol
LogP-1.70
Rot. Bonds1

About (1R,2R,3S,9aR)-9a-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydroquinolizine-1,2,3-triol

(1R,2R,3S,9aR)-9a-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydroquinolizine-1,2,3-triol (PubChem CID 168861223) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is (1R,2R,3S,9aR)-9a-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydroquinolizine-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3S,9aR)-9a-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydroquinolizine-1,2,3-triol
PubChem CID168861223
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(1R,2R,3S,9aR)-9a-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydroquinolizine-1,2,3-triol
SMILESOC[C@@]12CCCCN1C[C@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C10H19NO4/c12-6-10-3-1-2-4-11(10)5-7(13)8(14)9(10)15/h7-9,12-15H,1-6H2/t7-,8+,9-,10+/m0/s1
InChIKeySCZMFTGAUWJUSB-QCLAVDOMSA-N
XLogP-1.70
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,9aR)-9a-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydroquinolizine-1,2,3-triol?
The IUPAC name of (1R,2R,3S,9aR)-9a-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydroquinolizine-1,2,3-triol (CID 168861223) is (1R,2R,3S,9aR)-9a-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydroquinolizine-1,2,3-triol.
What is the SMILES notation for (1R,2R,3S,9aR)-9a-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydroquinolizine-1,2,3-triol?
The canonical SMILES for (1R,2R,3S,9aR)-9a-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydroquinolizine-1,2,3-triol is OC[C@@]12CCCCN1C[C@H](O)[C@@H](O)[C@@H]2O.
What is the InChIKey of (1R,2R,3S,9aR)-9a-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydroquinolizine-1,2,3-triol?
The InChIKey is SCZMFTGAUWJUSB-QCLAVDOMSA-N. The full InChI is InChI=1S/C10H19NO4/c12-6-10-3-1-2-4-11(10)5-7(13)8(14)9(10)15/h7-9,12-15H,1-6H2/t7-,8+,9-,10+/m0/s1.
What are the key properties of (1R,2R,3S,9aR)-9a-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydroquinolizine-1,2,3-triol?
(1R,2R,3S,9aR)-9a-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydroquinolizine-1,2,3-triol has a molecular weight of 217.26 g/mol, XLogP of -1.70, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,9aR)-9a-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydroquinolizine-1,2,3-triol is sourced from PubChem (CID 168861223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).