(6S,7R,8R,9aS)-7,8-dihydroxy-6-(hydroxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

C10H17NO4 — CID 42640181

IUPAC(6S,7R,8R,9aS)-7,8-dihydroxy-6-(hydroxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESO=C1CCC[C@H]2C[C@@H](O)[C@H](O)[C@H](CO)N12
InChIInChI=1S/C10H17NO4/c12-5-7-10(15)8(13)4-6-2-1-3-9(14)11(6)7/h6-8,10,12-13,15H,1-5H2/t6-,7-,8+,10+/m0/s1
InChIKeyCFFJZIAZAOOKMO-QHOPCYEYSA-N
MW215.25 g/mol
LogP-1.15
Rot. Bonds1

About (6S,7R,8R,9aS)-7,8-dihydroxy-6-(hydroxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

(6S,7R,8R,9aS)-7,8-dihydroxy-6-(hydroxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (PubChem CID 42640181) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (6S,7R,8R,9aS)-7,8-dihydroxy-6-(hydroxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.

Molecular Properties

Compound Name(6S,7R,8R,9aS)-7,8-dihydroxy-6-(hydroxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
PubChem CID42640181
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(6S,7R,8R,9aS)-7,8-dihydroxy-6-(hydroxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESO=C1CCC[C@H]2C[C@@H](O)[C@H](O)[C@H](CO)N12
InChIInChI=1S/C10H17NO4/c12-5-7-10(15)8(13)4-6-2-1-3-9(14)11(6)7/h6-8,10,12-13,15H,1-5H2/t6-,7-,8+,10+/m0/s1
InChIKeyCFFJZIAZAOOKMO-QHOPCYEYSA-N
XLogP-1.15
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(6S,8S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 69074559
(8R,9aS)-8-hydroxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 172908007
(3S,9S,10aR)-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
CID 170036655
(5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one
CID 146166573
(5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,5,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]pyridazin-9-ium-3-one
CID 146167184
(2S)-1-cyclobutyl-5-oxopyrrolidine-2-carboxylic acid
CID 67462914
1-cyclopropyl-5-(2-hydroxyethyl)pyrrolidin-2-one
CID 115013568
(2S)-1-cyclopentyl-5-oxopyrrolidine-2-carboxylic acid
CID 67459886
(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169412199
(6R,8S,9aS)-8-methyl-6-[[(2S)-6-oxopiperidin-2-yl]methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 24882128
(8aR)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11051727
2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11789283

Frequently Asked Questions

What is the IUPAC name of (6S,7R,8R,9aS)-7,8-dihydroxy-6-(hydroxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The IUPAC name of (6S,7R,8R,9aS)-7,8-dihydroxy-6-(hydroxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (CID 42640181) is (6S,7R,8R,9aS)-7,8-dihydroxy-6-(hydroxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.
What is the SMILES notation for (6S,7R,8R,9aS)-7,8-dihydroxy-6-(hydroxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The canonical SMILES for (6S,7R,8R,9aS)-7,8-dihydroxy-6-(hydroxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is O=C1CCC[C@H]2C[C@@H](O)[C@H](O)[C@H](CO)N12.
What is the InChIKey of (6S,7R,8R,9aS)-7,8-dihydroxy-6-(hydroxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The InChIKey is CFFJZIAZAOOKMO-QHOPCYEYSA-N. The full InChI is InChI=1S/C10H17NO4/c12-5-7-10(15)8(13)4-6-2-1-3-9(14)11(6)7/h6-8,10,12-13,15H,1-5H2/t6-,7-,8+,10+/m0/s1.
What are the key properties of (6S,7R,8R,9aS)-7,8-dihydroxy-6-(hydroxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
(6S,7R,8R,9aS)-7,8-dihydroxy-6-(hydroxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one has a molecular weight of 215.25 g/mol, XLogP of -1.15, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8R,9aS)-7,8-dihydroxy-6-(hydroxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is sourced from PubChem (CID 42640181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).