(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol;hydrochloride

C8H16ClNO — CID 72942390

IUPAC(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol;hydrochloride
SMILESCl.O[C@@H]1CCC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C8H15NO.ClH/c10-8-3-1-2-6-4-9-5-7(6)8;/h6-10H,1-5H2;1H/t6-,7+,8-;/m1./s1
InChIKeyGHJQYWKRGOISCN-ARIDFIBWSA-N
MW177.67 g/mol
LogP0.79
Rot. Bonds

About (3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol;hydrochloride

(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol;hydrochloride (PubChem CID 72942390) has the molecular formula C8H16ClNO and a molecular weight of 177.67 g/mol. Its IUPAC name is (3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol;hydrochloride.

Molecular Properties

Compound Name(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol;hydrochloride
PubChem CID72942390
Molecular FormulaC8H16ClNO
Molecular Weight177.67 g/mol
Exact Mass177.09
IUPAC Name(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol;hydrochloride
SMILESCl.O[C@@H]1CCC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C8H15NO.ClH/c10-8-3-1-2-6-4-9-5-7(6)8;/h6-10H,1-5H2;1H/t6-,7+,8-;/m1./s1
InChIKeyGHJQYWKRGOISCN-ARIDFIBWSA-N
XLogP0.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.67
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol;hydrochloride?
The IUPAC name of (3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol;hydrochloride (CID 72942390) is (3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol;hydrochloride.
What is the SMILES notation for (3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol;hydrochloride?
The canonical SMILES for (3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol;hydrochloride is Cl.O[C@@H]1CCC[C@@H]2CNC[C@@H]21.
What is the InChIKey of (3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol;hydrochloride?
The InChIKey is GHJQYWKRGOISCN-ARIDFIBWSA-N. The full InChI is InChI=1S/C8H15NO.ClH/c10-8-3-1-2-6-4-9-5-7(6)8;/h6-10H,1-5H2;1H/t6-,7+,8-;/m1./s1.
What are the key properties of (3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol;hydrochloride?
(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol;hydrochloride has a molecular weight of 177.67 g/mol, XLogP of 0.79, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol;hydrochloride is sourced from PubChem (CID 72942390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).