4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid

C12H21NO5 — CID 45110293

IUPAC4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid
SMILESO=C(O)CCC[C@H]1CN2CC[C@H](O)C2[C@@H](O)[C@H]1O
InChIInChI=1S/C12H21NO5/c14-8-4-5-13-6-7(2-1-3-9(15)16)11(17)12(18)10(8)13/h7-8,10-12,14,17-18H,1-6H2,(H,15,16)/t7-,8-,10?,11-,12+/m0/s1
InChIKeyADKJHHZFNSOBAG-QXDXODDNSA-N
MW259.30 g/mol
LogP-0.97
Rot. Bonds4

About 4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid

4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid (PubChem CID 45110293) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid.

Molecular Properties

Compound Name4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid
PubChem CID45110293
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid
SMILESO=C(O)CCC[C@H]1CN2CC[C@H](O)C2[C@@H](O)[C@H]1O
InChIInChI=1S/C12H21NO5/c14-8-4-5-13-6-7(2-1-3-9(15)16)11(17)12(18)10(8)13/h7-8,10-12,14,17-18H,1-6H2,(H,15,16)/t7-,8-,10?,11-,12+/m0/s1
InChIKeyADKJHHZFNSOBAG-QXDXODDNSA-N
XLogP-0.97
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid with MolForge

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Related Compounds

(1S,6S,7R,8R,8aR)-6-but-3-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol
CID 159763396
(1S,6S,7S,8R)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 130756850
4-(2-amino-3-hydroxycyclohexyl)butanoic acid
CID 163221531
CID 175197170
CID 175197170
(1R,2S,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 11252155
(2R,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 153057468
(1S,6S,7S,8R,8aR)-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol
CID 14636219
N-[(6S,7R,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]propanamide
CID 138727871
5-[(2S,3S)-2-amino-3-hydroxycyclohexyl]pentanoic acid
CID 57307550
(6S,7R,8R)-6-(methylamino)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol
CID 70920066
3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide
CID 77259572
1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea
CID 77386335

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid?
The IUPAC name of 4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid (CID 45110293) is 4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid.
What is the SMILES notation for 4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid?
The canonical SMILES for 4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid is O=C(O)CCC[C@H]1CN2CC[C@H](O)C2[C@@H](O)[C@H]1O.
What is the InChIKey of 4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid?
The InChIKey is ADKJHHZFNSOBAG-QXDXODDNSA-N. The full InChI is InChI=1S/C12H21NO5/c14-8-4-5-13-6-7(2-1-3-9(15)16)11(17)12(18)10(8)13/h7-8,10-12,14,17-18H,1-6H2,(H,15,16)/t7-,8-,10?,11-,12+/m0/s1.
What are the key properties of 4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid?
4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid has a molecular weight of 259.30 g/mol, XLogP of -0.97, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid is sourced from PubChem (CID 45110293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).