(1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C12H21NO4 — CID 10966733

IUPAC(1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCCCC[C@@H]1CC(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1O
InChIInChI=1S/C12H21NO4/c1-2-3-4-7-5-9(15)13-6-8(14)12(17)10(13)11(7)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12-/m1/s1
InChIKeyAGNDSUMYAXKQIC-LXTGRIHNSA-N
MW243.30 g/mol
LogP-0.51
Rot. Bonds3

About (1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 10966733) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID10966733
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCCCC[C@@H]1CC(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1O
InChIInChI=1S/C12H21NO4/c1-2-3-4-7-5-9(15)13-6-8(14)12(17)10(13)11(7)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12-/m1/s1
InChIKeyAGNDSUMYAXKQIC-LXTGRIHNSA-N
XLogP-0.51
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one with MolForge

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Related Compounds

methyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 58289570
(3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 11008929
(1s,2r,8s,8Ar)-1,2,8-trihydroxy-5-oxo octahydroindolizine
CID 13589443
(6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 131003933
(6S,7S,8S,8aS)-6-Ethyl-7,8-dihydroxy-1,5,6,7,8,8a-hexahydroindolizin-3(2H)-one monohydrate
CID 139080075
(3aR,7S,9R,9aR,9bS)-7-ethyl-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 12080724
(3aR,7R,9R,9aR,9bS)-7-ethyl-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 12080726
(1R,2S,3S,8S,8aS)-1,2-dihydroxy-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylic acid
CID 44193472
(6R,6aR,7S,8R)-6,7,8-trihydroxy-1-methyl-3,4,4a,5,6,6a,7,8,9,10a-decahydropyrrolo[1,2-a][1,8]naphthyridin-2-one
CID 53649872
(2R,3S,3aR,4R)-2,3,4-trihydroxy-2,3,3a,4,5,5a,6,7,9,9a-decahydro-1H-pyrrolo[1,2-a]quinolin-8-one
CID 53806340
1,2,8-Trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid
CID 54200972
1,2-Dihydroxy-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylic acid
CID 58111756

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 10966733) is (1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CCCC[C@@H]1CC(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1O.
What is the InChIKey of (1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is AGNDSUMYAXKQIC-LXTGRIHNSA-N. The full InChI is InChI=1S/C12H21NO4/c1-2-3-4-7-5-9(15)13-6-8(14)12(17)10(13)11(7)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12-/m1/s1.
What are the key properties of (1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 243.30 g/mol, XLogP of -0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 10966733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).