4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid

C12H21NO6 — CID 67836304

IUPAC4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid
SMILESO=C(O)CCC[C@]1(O)[C@H](O)[C@H]2[C@@H](O)CCN2C[C@@H]1O
InChIInChI=1S/C12H21NO6/c14-7-3-5-13-6-8(15)12(19,11(18)10(7)13)4-1-2-9(16)17/h7-8,10-11,14-15,18-19H,1-6H2,(H,16,17)/t7-,8-,10+,11+,12+/m0/s1
InChIKeyBVLLZPZHDLRBJM-VWNXEWBOSA-N
MW275.30 g/mol
LogP-1.86
Rot. Bonds4

About 4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid

4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid (PubChem CID 67836304) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid.

Molecular Properties

Compound Name4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid
PubChem CID67836304
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid
SMILESO=C(O)CCC[C@]1(O)[C@H](O)[C@H]2[C@@H](O)CCN2C[C@@H]1O
InChIInChI=1S/C12H21NO6/c14-7-3-5-13-6-8(15)12(19,11(18)10(7)13)4-1-2-9(16)17/h7-8,10-11,14-15,18-19H,1-6H2,(H,16,17)/t7-,8-,10+,11+,12+/m0/s1
InChIKeyBVLLZPZHDLRBJM-VWNXEWBOSA-N
XLogP-1.86
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-1.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid with MolForge

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Related Compounds

ethyl 2-[(1R,3R,8aR)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate
CID 134940617
(1S,6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid
CID 44193387
(1R,2S,3R,8S,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
CID 44193474
1,2,8-Trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid
CID 54200972
6,7,8-Trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid
CID 58111746
(6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid
CID 58111754
1,2-Dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
CID 58111757
ethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate
CID 59125268
(1S,8R,8aR)-1,8-dihydroxyspiro[3,5,6,7,8,8a-hexahydro-1H-indolizine-2,5'-oxolane]-2'-one
CID 59125277
(2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one
CID 59125294
(1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid
CID 59125299
(1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid
CID 59125301

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid?
The IUPAC name of 4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid (CID 67836304) is 4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid.
What is the SMILES notation for 4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid?
The canonical SMILES for 4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid is O=C(O)CCC[C@]1(O)[C@H](O)[C@H]2[C@@H](O)CCN2C[C@@H]1O.
What is the InChIKey of 4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid?
The InChIKey is BVLLZPZHDLRBJM-VWNXEWBOSA-N. The full InChI is InChI=1S/C12H21NO6/c14-7-3-5-13-6-8(15)12(19,11(18)10(7)13)4-1-2-9(16)17/h7-8,10-11,14-15,18-19H,1-6H2,(H,16,17)/t7-,8-,10+,11+,12+/m0/s1.
What are the key properties of 4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid?
4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid has a molecular weight of 275.30 g/mol, XLogP of -1.86, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid is sourced from PubChem (CID 67836304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).