(6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C8H13NO4 — CID 57385439

IUPAC(6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1CC[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)CN12
InChIInChI=1S/C8H13NO4/c10-5-3-9-4(1-2-6(9)11)7(12)8(5)13/h4-5,7-8,10,12-13H,1-3H2/t4-,5+,7+,8+/m1/s1
InChIKeyVTPULQQBRSNMDM-ZILMGAKASA-N
MW187.19 g/mol
LogP-1.93
Rot. Bonds

About (6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 57385439) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID57385439
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1CC[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)CN12
InChIInChI=1S/C8H13NO4/c10-5-3-9-4(1-2-6(9)11)7(12)8(5)13/h4-5,7-8,10,12-13H,1-3H2/t4-,5+,7+,8+/m1/s1
InChIKeyVTPULQQBRSNMDM-ZILMGAKASA-N
XLogP-1.93
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-1.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
(1S,2R,8R,8aR)-1,2-dihydroxy-8-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 101371562
(6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 131003933
(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-Ethyl-7,8-dihydroxy-1,5,6,7,8,8a-hexahydroindolizin-3(2H)-one monohydrate
CID 139080075
(6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 10584860
(1S,2S,8aS)-1,2-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11041160
(1S,2S,8aS)-1,2-dihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11355741

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 57385439) is (6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is O=C1CC[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)CN12.
What is the InChIKey of (6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is VTPULQQBRSNMDM-ZILMGAKASA-N. The full InChI is InChI=1S/C8H13NO4/c10-5-3-9-4(1-2-6(9)11)7(12)8(5)13/h4-5,7-8,10,12-13H,1-3H2/t4-,5+,7+,8+/m1/s1.
What are the key properties of (6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 187.19 g/mol, XLogP of -1.93, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 57385439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).