2-[2-(oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C12H21NO2 — CID 130804462

IUPAC2-[2-(oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESOC1CCC2CN(CCC3CO3)CC2C1
InChIInChI=1S/C12H21NO2/c14-11-2-1-9-6-13(7-10(9)5-11)4-3-12-8-15-12/h9-12,14H,1-8H2
InChIKeyQASCOWGVDNRWPD-UHFFFAOYSA-N
MW211.30 g/mol
LogP0.87
Rot. Bonds3

About 2-[2-(oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

2-[2-(oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 130804462) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-[2-(oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name2-[2-(oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID130804462
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-[2-(oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESOC1CCC2CN(CCC3CO3)CC2C1
InChIInChI=1S/C12H21NO2/c14-11-2-1-9-6-13(7-10(9)5-11)4-3-12-8-15-12/h9-12,14H,1-8H2
InChIKeyQASCOWGVDNRWPD-UHFFFAOYSA-N
XLogP0.87
TPSA36.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[2-(oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

5-Methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 57672091
(3aS,7aR)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 57979735
2-Phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 58885309
Ethane;2-phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 91116481
(3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 134400034
(5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 134400255
(3aS,5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 134400259
(3aR,5S,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 134400264
(5S,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 134400308
Ethane;5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 142312716
(7aR)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 142312865
5-Ethoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 142312907

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of 2-[2-(oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 130804462) is 2-[2-(oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for 2-[2-(oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for 2-[2-(oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is OC1CCC2CN(CCC3CO3)CC2C1.
What is the InChIKey of 2-[2-(oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is QASCOWGVDNRWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c14-11-2-1-9-6-13(7-10(9)5-11)4-3-12-8-15-12/h9-12,14H,1-8H2.
What are the key properties of 2-[2-(oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
2-[2-(oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 211.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 130804462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).