1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid

C10H17NO5 — CID 58111757

IUPAC1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
SMILESO=C(O)C1CCCN2C(CO)C(O)C(O)C12
InChIInChI=1S/C10H17NO5/c12-4-6-8(13)9(14)7-5(10(15)16)2-1-3-11(6)7/h5-9,12-14H,1-4H2,(H,15,16)
InChIKeyLLALBGKJCHPJLB-UHFFFAOYSA-N
MW231.25 g/mol
LogP-1.75
Rot. Bonds2

About 1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid

1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid (PubChem CID 58111757) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid.

Molecular Properties

Compound Name1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
PubChem CID58111757
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
SMILESO=C(O)C1CCCN2C(CO)C(O)C(O)C12
InChIInChI=1S/C10H17NO5/c12-4-6-8(13)9(14)7-5(10(15)16)2-1-3-11(6)7/h5-9,12-14H,1-4H2,(H,15,16)
InChIKeyLLALBGKJCHPJLB-UHFFFAOYSA-N
XLogP-1.75
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid?
The IUPAC name of 1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid (CID 58111757) is 1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid.
What is the SMILES notation for 1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid?
The canonical SMILES for 1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid is O=C(O)C1CCCN2C(CO)C(O)C(O)C12.
What is the InChIKey of 1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid?
The InChIKey is LLALBGKJCHPJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5/c12-4-6-8(13)9(14)7-5(10(15)16)2-1-3-11(6)7/h5-9,12-14H,1-4H2,(H,15,16).
What are the key properties of 1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid?
1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of -1.75, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid is sourced from PubChem (CID 58111757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).