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

C13H23NO5 — CID 10683657

IUPAC[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](O)CCN2C[C@@H]1O
InChIInChI=1S/C13H23NO5/c1-13(2,3)12(18)19-11-8(16)6-14-5-4-7(15)9(14)10(11)17/h7-11,15-17H,4-6H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyQYHKFZSWQZVJSM-FBDQPXRJSA-N
MW273.33 g/mol
LogP-0.89
Rot. Bonds1

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

[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 2,2-dimethylpropanoate (PubChem CID 10683657) has the molecular formula C13H23NO5 and a molecular weight of 273.33 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] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 2,2-dimethylpropanoate
PubChem CID10683657
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](O)CCN2C[C@@H]1O
InChIInChI=1S/C13H23NO5/c1-13(2,3)12(18)19-11-8(16)6-14-5-4-7(15)9(14)10(11)17/h7-11,15-17H,4-6H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyQYHKFZSWQZVJSM-FBDQPXRJSA-N
XLogP-0.89
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.89
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] 2,2-dimethylpropanoate 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] 3,3-dimethylbutanoate
CID 11709029
[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate
CID 18640775
(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
(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
3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide
CID 77259572
N-[(6S,7R,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]propanamide
CID 138727871
1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea
CID 77386335

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] 2,2-dimethylpropanoate?
The IUPAC name of [(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) is [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 2,2-dimethylpropanoate.
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] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](O)CCN2C[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] 2,2-dimethylpropanoate?
The InChIKey is QYHKFZSWQZVJSM-FBDQPXRJSA-N. The full InChI is InChI=1S/C13H23NO5/c1-13(2,3)12(18)19-11-8(16)6-14-5-4-7(15)9(14)10(11)17/h7-11,15-17H,4-6H2,1-3H3/t7-,8-,9+,10+,11+/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] 2,2-dimethylpropanoate?
[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 2,2-dimethylpropanoate has a molecular weight of 273.33 g/mol, XLogP of -0.89, 1 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 10683657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).