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

C8H15NO — CID 55287122

IUPAC(3aS,5S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol
SMILESO[C@H]1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C8H15NO/c10-8-2-1-6-4-9-5-7(6)3-8/h6-10H,1-5H2/t6-,7+,8-/m0/s1
InChIKeyDPOLLBMYIRHSRA-RNJXMRFFSA-N
MW141.21 g/mol
LogP0.37
Rot. Bonds

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

(3aS,5S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol (PubChem CID 55287122) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is (3aS,5S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol.

Molecular Properties

Compound Name(3aS,5S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol
PubChem CID55287122
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name(3aS,5S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol
SMILESO[C@H]1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C8H15NO/c10-8-2-1-6-4-9-5-7(6)3-8/h6-10H,1-5H2/t6-,7+,8-/m0/s1
InChIKeyDPOLLBMYIRHSRA-RNJXMRFFSA-N
XLogP0.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol?
The IUPAC name of (3aS,5S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol (CID 55287122) is (3aS,5S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol.
What is the SMILES notation for (3aS,5S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol?
The canonical SMILES for (3aS,5S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol is O[C@H]1CC[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aS,5S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol?
The InChIKey is DPOLLBMYIRHSRA-RNJXMRFFSA-N. The full InChI is InChI=1S/C8H15NO/c10-8-2-1-6-4-9-5-7(6)3-8/h6-10H,1-5H2/t6-,7+,8-/m0/s1.
What are the key properties of (3aS,5S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol?
(3aS,5S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol has a molecular weight of 141.21 g/mol, XLogP of 0.37, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol is sourced from PubChem (CID 55287122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).