(2S,5S,6R,7R,8R,8aS)-2,6,7,8-tetrahydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C9H15NO5 — CID 10775137

IUPAC(2S,5S,6R,7R,8R,8aS)-2,6,7,8-tetrahydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C[C@H](O)C(=O)N12
InChIInChI=1S/C9H15NO5/c1-3-6(12)8(14)7(13)4-2-5(11)9(15)10(3)4/h3-8,11-14H,2H2,1H3/t3-,4-,5-,6+,7+,8+/m0/s1
InChIKeyZTOFEKMEJWZZEY-OKLSXTTOSA-N
MW217.22 g/mol
LogP-2.57
Rot. Bonds

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

(2S,5S,6R,7R,8R,8aS)-2,6,7,8-tetrahydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 10775137) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (2S,5S,6R,7R,8R,8aS)-2,6,7,8-tetrahydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(2S,5S,6R,7R,8R,8aS)-2,6,7,8-tetrahydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID10775137
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(2S,5S,6R,7R,8R,8aS)-2,6,7,8-tetrahydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C[C@H](O)C(=O)N12
InChIInChI=1S/C9H15NO5/c1-3-6(12)8(14)7(13)4-2-5(11)9(15)10(3)4/h3-8,11-14H,2H2,1H3/t3-,4-,5-,6+,7+,8+/m0/s1
InChIKeyZTOFEKMEJWZZEY-OKLSXTTOSA-N
XLogP-2.57
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-2.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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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
(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11435629
(1s,2r,8s,8Ar)-1,2,8-trihydroxy-5-oxo octahydroindolizine
CID 13589443
(6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 57385439
(1S,2R,8R,8aR)-1,2-dihydroxy-8-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 101371562
(1S,8R)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 134939123
(6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 10584860
(1R,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 101722684
(1S)-1,2,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 53927032
(1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid
CID 59125301

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R,7R,8R,8aS)-2,6,7,8-tetrahydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (2S,5S,6R,7R,8R,8aS)-2,6,7,8-tetrahydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 10775137) is (2S,5S,6R,7R,8R,8aS)-2,6,7,8-tetrahydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (2S,5S,6R,7R,8R,8aS)-2,6,7,8-tetrahydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (2S,5S,6R,7R,8R,8aS)-2,6,7,8-tetrahydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C[C@H](O)C(=O)N12.
What is the InChIKey of (2S,5S,6R,7R,8R,8aS)-2,6,7,8-tetrahydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is ZTOFEKMEJWZZEY-OKLSXTTOSA-N. The full InChI is InChI=1S/C9H15NO5/c1-3-6(12)8(14)7(13)4-2-5(11)9(15)10(3)4/h3-8,11-14H,2H2,1H3/t3-,4-,5-,6+,7+,8+/m0/s1.
What are the key properties of (2S,5S,6R,7R,8R,8aS)-2,6,7,8-tetrahydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(2S,5S,6R,7R,8R,8aS)-2,6,7,8-tetrahydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 217.22 g/mol, XLogP of -2.57, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R,7R,8R,8aS)-2,6,7,8-tetrahydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 10775137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).