2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol

C11H21NO2 — CID 129496545

IUPAC2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol
SMILESOCCN1C[C@H]2CCCC[C@]2(CO)C1
InChIInChI=1S/C11H21NO2/c13-6-5-12-7-10-3-1-2-4-11(10,8-12)9-14/h10,13-14H,1-9H2/t10-,11-/m1/s1
InChIKeyDTRRHCSZXCXIFV-GHMZBOCLSA-N
MW199.29 g/mol
LogP0.46
Rot. Bonds3

About 2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol

2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol (PubChem CID 129496545) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol.

Molecular Properties

Compound Name2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol
PubChem CID129496545
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol
SMILESOCCN1C[C@H]2CCCC[C@]2(CO)C1
InChIInChI=1S/C11H21NO2/c13-6-5-12-7-10-3-1-2-4-11(10,8-12)9-14/h10,13-14H,1-9H2/t10-,11-/m1/s1
InChIKeyDTRRHCSZXCXIFV-GHMZBOCLSA-N
XLogP0.46
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol?
The IUPAC name of 2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol (CID 129496545) is 2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol.
What is the SMILES notation for 2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol?
The canonical SMILES for 2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol is OCCN1C[C@H]2CCCC[C@]2(CO)C1.
What is the InChIKey of 2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol?
The InChIKey is DTRRHCSZXCXIFV-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H21NO2/c13-6-5-12-7-10-3-1-2-4-11(10,8-12)9-14/h10,13-14H,1-9H2/t10-,11-/m1/s1.
What are the key properties of 2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol?
2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol has a molecular weight of 199.29 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol is sourced from PubChem (CID 129496545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).