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

C8H15NO — CID 140976481

IUPAC(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol
SMILESO[C@@H]1NC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C8H15NO/c10-8-7-4-2-1-3-6(7)5-9-8/h6-10H,1-5H2/t6-,7+,8+/m1/s1
InChIKeyAENVFIFDTPYLLD-CSMHCCOUSA-N
MW141.21 g/mol
LogP0.71
Rot. Bonds

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

(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol (PubChem CID 140976481) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is (1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol.

Molecular Properties

Compound Name(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol
PubChem CID140976481
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol
SMILESO[C@@H]1NC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C8H15NO/c10-8-7-4-2-1-3-6(7)5-9-8/h6-10H,1-5H2/t6-,7+,8+/m1/s1
InChIKeyAENVFIFDTPYLLD-CSMHCCOUSA-N
XLogP0.71
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 ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol?
The IUPAC name of (1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol (CID 140976481) is (1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol.
What is the SMILES notation for (1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol?
The canonical SMILES for (1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol is O[C@@H]1NC[C@H]2CCCC[C@@H]21.
What is the InChIKey of (1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol?
The InChIKey is AENVFIFDTPYLLD-CSMHCCOUSA-N. The full InChI is InChI=1S/C8H15NO/c10-8-7-4-2-1-3-6(7)5-9-8/h6-10H,1-5H2/t6-,7+,8+/m1/s1.
What are the key properties of (1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol?
(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol has a molecular weight of 141.21 g/mol, XLogP of 0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol is sourced from PubChem (CID 140976481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).