[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate

C14H25NO5 — CID 11709029

IUPAC[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)O[C@@H]1C(O)CN2CC[C@H](O)[C@@H]2[C@H]1O
InChIInChI=1S/C14H25NO5/c1-14(2,3)6-10(18)20-13-9(17)7-15-5-4-8(16)11(15)12(13)19/h8-9,11-13,16-17,19H,4-7H2,1-3H3/t8-,9?,11+,12+,13+/m0/s1
InChIKeyDOLISIKMCKKRBI-OUVGTOJASA-N
MW287.36 g/mol
LogP-0.50
Rot. Bonds2

About [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate

[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate (PubChem CID 11709029) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate
PubChem CID11709029
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)O[C@@H]1C(O)CN2CC[C@H](O)[C@@H]2[C@H]1O
InChIInChI=1S/C14H25NO5/c1-14(2,3)6-10(18)20-13-9(17)7-15-5-4-8(16)11(15)12(13)19/h8-9,11-13,16-17,19H,4-7H2,1-3H3/t8-,9?,11+,12+,13+/m0/s1
InChIKeyDOLISIKMCKKRBI-OUVGTOJASA-N
XLogP-0.50
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate with MolForge

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Related Compounds

[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate
CID 18640775
[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 2,2-dimethylpropanoate
CID 10683657
(1R,2S,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 11252155
(2R,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 153057468
(1S,6S,7S,8R)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 130756850
(1S,6R,7R,8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 11052417
[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 2-ethylbutanoate
CID 11529366
1-(4-hydroxy-3-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 114501416
N-[(6S,7R,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]propanamide
CID 138727871
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
(1R,7R,8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,7,8-tetrol
CID 143167608
(6S,7R,8R)-6-(methylamino)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol
CID 70920066

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate?
The IUPAC name of [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate (CID 11709029) is [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)O[C@@H]1C(O)CN2CC[C@H](O)[C@@H]2[C@H]1O.
What is the InChIKey of [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate?
The InChIKey is DOLISIKMCKKRBI-OUVGTOJASA-N. The full InChI is InChI=1S/C14H25NO5/c1-14(2,3)6-10(18)20-13-9(17)7-15-5-4-8(16)11(15)12(13)19/h8-9,11-13,16-17,19H,4-7H2,1-3H3/t8-,9?,11+,12+,13+/m0/s1.
What are the key properties of [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate?
[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate has a molecular weight of 287.36 g/mol, XLogP of -0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 11709029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).