1,2,3,6,7-pentahydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C8H13NO6 — CID 67341182

IUPAC1,2,3,6,7-pentahydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1C(O)C(O)CC2C(O)C(O)C(O)N12
InChIInChI=1S/C8H13NO6/c10-3-1-2-4(11)6(13)8(15)9(2)7(14)5(3)12/h2-6,8,10-13,15H,1H2
InChIKeyNCKDTIJHOBCMQE-UHFFFAOYSA-N
MW219.19 g/mol
LogP-3.64
Rot. Bonds

About 1,2,3,6,7-pentahydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

1,2,3,6,7-pentahydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 67341182) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is 1,2,3,6,7-pentahydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name1,2,3,6,7-pentahydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID67341182
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name1,2,3,6,7-pentahydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1C(O)C(O)CC2C(O)C(O)C(O)N12
InChIInChI=1S/C8H13NO6/c10-3-1-2-4(11)6(13)8(15)9(2)7(14)5(3)12/h2-6,8,10-13,15H,1H2
InChIKeyNCKDTIJHOBCMQE-UHFFFAOYSA-N
XLogP-3.64
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 5-3.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,7-pentahydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of 1,2,3,6,7-pentahydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 67341182) is 1,2,3,6,7-pentahydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for 1,2,3,6,7-pentahydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for 1,2,3,6,7-pentahydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is O=C1C(O)C(O)CC2C(O)C(O)C(O)N12.
What is the InChIKey of 1,2,3,6,7-pentahydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is NCKDTIJHOBCMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6/c10-3-1-2-4(11)6(13)8(15)9(2)7(14)5(3)12/h2-6,8,10-13,15H,1H2.
What are the key properties of 1,2,3,6,7-pentahydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
1,2,3,6,7-pentahydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 219.19 g/mol, XLogP of -3.64, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6,7-pentahydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 67341182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).