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

C10H19NO4 — CID 139080075

IUPAC(6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;hydrate
SMILESCC[C@H]1CN2C(=O)CC[C@H]2[C@H](O)[C@H]1O.O
InChIInChI=1S/C10H17NO3.H2O/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;1H2/t6-,7-,9-,10-;/m0./s1
InChIKeyWTTBGUCBJWBBQZ-MJHUFZJCSA-N
MW217.26 g/mol
LogP-1.09
Rot. Bonds1

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

(6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;hydrate (PubChem CID 139080075) has the molecular formula C10H19NO4 and a molecular weight of 217.26 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;hydrate.

Molecular Properties

Compound Name(6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;hydrate
PubChem CID139080075
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;hydrate
SMILESCC[C@H]1CN2C(=O)CC[C@H]2[C@H](O)[C@H]1O.O
InChIInChI=1S/C10H17NO3.H2O/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;1H2/t6-,7-,9-,10-;/m0./s1
InChIKeyWTTBGUCBJWBBQZ-MJHUFZJCSA-N
XLogP-1.09
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-1.09
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
(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
(6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 131003933
4-[Hydroxy(oxan-2-yl)methyl]-1-propan-2-ylpyrrolidin-2-one
CID 21331358
(2S,4R,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one
CID 54273591
(2S,4S,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one
CID 54273592
(2S,4S,5S)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one
CID 54273593

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;hydrate?
The IUPAC name of (6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;hydrate (CID 139080075) is (6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;hydrate.
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;hydrate?
The canonical SMILES for (6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;hydrate is CC[C@H]1CN2C(=O)CC[C@H]2[C@H](O)[C@H]1O.O.
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;hydrate?
The InChIKey is WTTBGUCBJWBBQZ-MJHUFZJCSA-N. The full InChI is InChI=1S/C10H17NO3.H2O/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;1H2/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;hydrate?
(6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;hydrate has a molecular weight of 217.26 g/mol, XLogP of -1.09, 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;hydrate is sourced from PubChem (CID 139080075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).