2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol

C10H19NO2 — CID 163687086

IUPAC2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol
SMILESCCN1C(O)C2CCCCC2C1O
InChIInChI=1S/C10H19NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h7-10,12-13H,2-6H2,1H3
InChIKeyJPTUYMQLMKRITQ-UHFFFAOYSA-N
MW185.27 g/mol
LogP0.77
Rot. Bonds1

About 2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol

2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol (PubChem CID 163687086) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol
PubChem CID163687086
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol
SMILESCCN1C(O)C2CCCCC2C1O
InChIInChI=1S/C10H19NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h7-10,12-13H,2-6H2,1H3
InChIKeyJPTUYMQLMKRITQ-UHFFFAOYSA-N
XLogP0.77
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1H-Indole-2-propanol, octahydro-1-methyl-
CID 12292833
[7a-(Hydroxymethyl)-2-methyl-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol
CID 60006987
2-Methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol
CID 89722301
2-(1,3-Dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium
CID 123915113
3-Methyl-1,2,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol
CID 141804862
(3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol
CID 142005865
(3aR,4R,7aS)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol
CID 143653243
2-Ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ol
CID 144483613
(7R,8aR)-7-propan-2-yl-1,2,3,5,6,7,8,8a-octahydroindolizin-3-ol
CID 146395416
1-Ethyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol
CID 146479102
1-Methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol
CID 154292320
2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1,3-diol
CID 154489274

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol?
The IUPAC name of 2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol (CID 163687086) is 2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol.
What is the SMILES notation for 2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol?
The canonical SMILES for 2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol is CCN1C(O)C2CCCCC2C1O.
What is the InChIKey of 2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol?
The InChIKey is JPTUYMQLMKRITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h7-10,12-13H,2-6H2,1H3.
What are the key properties of 2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol?
2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol has a molecular weight of 185.27 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol is sourced from PubChem (CID 163687086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).