(5S,6S,7S,8R,8aS)-6,8-diethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C15H27NO2 — CID 11817640

IUPAC(5S,6S,7S,8R,8aS)-6,8-diethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCCC[C@H]1[C@H](CC)[C@H](O)[C@H](CC)[C@@H]2CCC(=O)N12
InChIInChI=1S/C15H27NO2/c1-4-7-12-10(5-2)15(18)11(6-3)13-8-9-14(17)16(12)13/h10-13,15,18H,4-9H2,1-3H3/t10-,11+,12-,13-,15-/m0/s1
InChIKeyKNKAPKGUGOWILW-KBRXKUPHSA-N
MW253.39 g/mol
LogP2.57
Rot. Bonds4

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

(5S,6S,7S,8R,8aS)-6,8-diethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 11817640) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (5S,6S,7S,8R,8aS)-6,8-diethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(5S,6S,7S,8R,8aS)-6,8-diethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID11817640
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name(5S,6S,7S,8R,8aS)-6,8-diethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCCC[C@H]1[C@H](CC)[C@H](O)[C@H](CC)[C@@H]2CCC(=O)N12
InChIInChI=1S/C15H27NO2/c1-4-7-12-10(5-2)15(18)11(6-3)13-8-9-14(17)16(12)13/h10-13,15,18H,4-9H2,1-3H3/t10-,11+,12-,13-,15-/m0/s1
InChIKeyKNKAPKGUGOWILW-KBRXKUPHSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 85303594
(8S,8aR)-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 10726184
(8S,8aS)-8-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10749651
(8R,8aS)-8-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10773453
(5R,6R,7S,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11288188
7-Hydroxy-7-methyl-1,2,5,6,8,8a-hexahydroindolizin-3-one
CID 85783013
(8R,8aS)-8-(hydroxymethyl)-7,7-dimethyl-1,2,5,6,8,8a-hexahydroindolizin-3-one
CID 130963611
(6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 131003933
(8S,8aR)-8-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 131042209
(5R,7S,7aS,11aS)-5-hexyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one
CID 139037658
(6S,7S,8S,8aS)-6-Ethyl-7,8-dihydroxy-1,5,6,7,8,8a-hexahydroindolizin-3(2H)-one monohydrate
CID 139080075
7-hydroxyhexahydroindolizin-3(2H)-one
CID 12395867

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S,8R,8aS)-6,8-diethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (5S,6S,7S,8R,8aS)-6,8-diethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 11817640) is (5S,6S,7S,8R,8aS)-6,8-diethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (5S,6S,7S,8R,8aS)-6,8-diethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (5S,6S,7S,8R,8aS)-6,8-diethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CCC[C@H]1[C@H](CC)[C@H](O)[C@H](CC)[C@@H]2CCC(=O)N12.
What is the InChIKey of (5S,6S,7S,8R,8aS)-6,8-diethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is KNKAPKGUGOWILW-KBRXKUPHSA-N. The full InChI is InChI=1S/C15H27NO2/c1-4-7-12-10(5-2)15(18)11(6-3)13-8-9-14(17)16(12)13/h10-13,15,18H,4-9H2,1-3H3/t10-,11+,12-,13-,15-/m0/s1.
What are the key properties of (5S,6S,7S,8R,8aS)-6,8-diethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(5S,6S,7S,8R,8aS)-6,8-diethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 253.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S,8R,8aS)-6,8-diethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 11817640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).