(6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C10H17NO3 — CID 131003933

IUPAC(6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC[C@H]1CN2C(=O)CC[C@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C10H17NO3/c1-2-6-5-11-7(3-4-8(11)12)10(14)9(6)13/h6-7,9-10,13-14H,2-5H2,1H3/t6-,7-,9-,10-/m0/s1
InChIKeyIUENZIMCTIDJTF-YIKMNZTOSA-N
MW199.25 g/mol
LogP-0.26
Rot. Bonds1

About (6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 131003933) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID131003933
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC[C@H]1CN2C(=O)CC[C@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C10H17NO3/c1-2-6-5-11-7(3-4-8(11)12)10(14)9(6)13/h6-7,9-10,13-14H,2-5H2,1H3/t6-,7-,9-,10-/m0/s1
InChIKeyIUENZIMCTIDJTF-YIKMNZTOSA-N
XLogP-0.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 122191254
(6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 122191256
(6S,7R,8R,8aR)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 122191257
(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
(6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 57385439
(3aR,8aS,9S,9aR)-9-Hydroxyperhydrofuro[3,2-f]indolizin-6-one
CID 90772066
(3aS,8aS,9R,9aS)-9-Hydroxy-2,3,3a,7,8,8a,9,9a-octahydrofuro[3,2-f]indolizin-6(4H)-one
CID 101842439
[(6S,7S,8S,8aS)-7-acetyloxy-6-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate
CID 124011982
(8R,8aS)-8-(hydroxymethyl)-7,7-dimethyl-1,2,5,6,8,8a-hexahydroindolizin-3-one
CID 130963611
(8S,8aR)-8-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 131042209
(6S,7S,8S,8aS)-6-Ethyl-7,8-dihydroxy-1,5,6,7,8,8a-hexahydroindolizin-3(2H)-one monohydrate
CID 139080075

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 131003933) is (6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC[C@H]1CN2C(=O)CC[C@H]2[C@H](O)[C@H]1O.
What is the InChIKey of (6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is IUENZIMCTIDJTF-YIKMNZTOSA-N. The full InChI is InChI=1S/C10H17NO3/c1-2-6-5-11-7(3-4-8(11)12)10(14)9(6)13/h6-7,9-10,13-14H,2-5H2,1H3/t6-,7-,9-,10-/m0/s1.
What are the key properties of (6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 199.25 g/mol, XLogP of -0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 131003933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).