(3S,6S,7S,8R,8aS)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol

C9H17NO4 — CID 10703323

IUPAC(3S,6S,7S,8R,8aS)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol
SMILESOC[C@@H]1CC[C@H]2[C@@H](O)[C@@H](O)[C@@H](O)CN12
InChIInChI=1S/C9H17NO4/c11-4-5-1-2-6-8(13)9(14)7(12)3-10(5)6/h5-9,11-14H,1-4H2/t5-,6-,7-,8+,9-/m0/s1
InChIKeyIUPGFGRLPXGNOB-XRBOHMRVSA-N
MW203.24 g/mol
LogP-2.09
Rot. Bonds1

About (3S,6S,7S,8R,8aS)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol

(3S,6S,7S,8R,8aS)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol (PubChem CID 10703323) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3S,6S,7S,8R,8aS)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol.

Molecular Properties

Compound Name(3S,6S,7S,8R,8aS)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol
PubChem CID10703323
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(3S,6S,7S,8R,8aS)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol
SMILESOC[C@@H]1CC[C@H]2[C@@H](O)[C@@H](O)[C@@H](O)CN12
InChIInChI=1S/C9H17NO4/c11-4-5-1-2-6-8(13)9(14)7(12)3-10(5)6/h5-9,11-14H,1-4H2/t5-,6-,7-,8+,9-/m0/s1
InChIKeyIUPGFGRLPXGNOB-XRBOHMRVSA-N
XLogP-2.09
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7S,8R,8aS)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol?
The IUPAC name of (3S,6S,7S,8R,8aS)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol (CID 10703323) is (3S,6S,7S,8R,8aS)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol.
What is the SMILES notation for (3S,6S,7S,8R,8aS)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol?
The canonical SMILES for (3S,6S,7S,8R,8aS)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol is OC[C@@H]1CC[C@H]2[C@@H](O)[C@@H](O)[C@@H](O)CN12.
What is the InChIKey of (3S,6S,7S,8R,8aS)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol?
The InChIKey is IUPGFGRLPXGNOB-XRBOHMRVSA-N. The full InChI is InChI=1S/C9H17NO4/c11-4-5-1-2-6-8(13)9(14)7(12)3-10(5)6/h5-9,11-14H,1-4H2/t5-,6-,7-,8+,9-/m0/s1.
What are the key properties of (3S,6S,7S,8R,8aS)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol?
(3S,6S,7S,8R,8aS)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol has a molecular weight of 203.24 g/mol, XLogP of -2.09, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7S,8R,8aS)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol is sourced from PubChem (CID 10703323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).