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

C8H13NO5 — CID 11435629

IUPAC(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1C[C@H](O)[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)CN12
InChIInChI=1S/C8H13NO5/c10-3-1-5(12)9-2-4(11)7(13)8(14)6(3)9/h3-4,6-8,10-11,13-14H,1-2H2/t3-,4-,6+,7+,8+/m0/s1
InChIKeyQFHJZLCBUYXRFD-OASCRQMUSA-N
MW203.19 g/mol
LogP-2.96
Rot. Bonds

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

(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 11435629) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is (1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID11435629
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1C[C@H](O)[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)CN12
InChIInChI=1S/C8H13NO5/c10-3-1-5(12)9-2-4(11)7(13)8(14)6(3)9/h3-4,6-8,10-11,13-14H,1-2H2/t3-,4-,6+,7+,8+/m0/s1
InChIKeyQFHJZLCBUYXRFD-OASCRQMUSA-N
XLogP-2.96
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-2.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-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,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
(1S,2S,8aS)-1,2-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11041160
(1R,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 101722684
(1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 22857242
(1S)-1,2,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 53927032

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 11435629) is (1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is O=C1C[C@H](O)[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)CN12.
What is the InChIKey of (1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is QFHJZLCBUYXRFD-OASCRQMUSA-N. The full InChI is InChI=1S/C8H13NO5/c10-3-1-5(12)9-2-4(11)7(13)8(14)6(3)9/h3-4,6-8,10-11,13-14H,1-2H2/t3-,4-,6+,7+,8+/m0/s1.
What are the key properties of (1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 203.19 g/mol, XLogP of -2.96, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 11435629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).