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

C8H13NO4 — CID 67722125

IUPAC(1S)-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1CCC(O)C2[C@H](O)C(O)CN12
InChIInChI=1S/C8H13NO4/c10-4-1-2-6(12)9-3-5(11)8(13)7(4)9/h4-5,7-8,10-11,13H,1-3H2/t4?,5?,7?,8-/m1/s1
InChIKeyABJVHQRJVWBIBY-LOASFGFYSA-N
MW187.19 g/mol
LogP-1.93
Rot. Bonds

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

(1S)-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 67722125) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (1S)-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1S)-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID67722125
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(1S)-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1CCC(O)C2[C@H](O)C(O)CN12
InChIInChI=1S/C8H13NO4/c10-4-1-2-6(12)9-3-5(11)8(13)7(4)9/h4-5,7-8,10-11,13H,1-3H2/t4?,5?,7?,8-/m1/s1
InChIKeyABJVHQRJVWBIBY-LOASFGFYSA-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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Frequently Asked Questions

What is the IUPAC name of (1S)-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (1S)-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 67722125) is (1S)-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (1S)-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (1S)-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is O=C1CCC(O)C2[C@H](O)C(O)CN12.
What is the InChIKey of (1S)-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is ABJVHQRJVWBIBY-LOASFGFYSA-N. The full InChI is InChI=1S/C8H13NO4/c10-4-1-2-6(12)9-3-5(11)8(13)7(4)9/h4-5,7-8,10-11,13H,1-3H2/t4?,5?,7?,8-/m1/s1.
What are the key properties of (1S)-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(1S)-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-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 (1S)-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 67722125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).