(3aR,5R,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one

C8H13NO2 — CID 134380153

IUPAC(3aR,5R,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one
SMILESO=C1NC[C@@H]2C[C@H](O)CC[C@H]12
InChIInChI=1S/C8H13NO2/c10-6-1-2-7-5(3-6)4-9-8(7)11/h5-7,10H,1-4H2,(H,9,11)/t5-,6+,7-/m0/s1
InChIKeyDAEUHLGJMVOGEU-XVMARJQXSA-N
MW155.20 g/mol
LogP-0.11
Rot. Bonds

About (3aR,5R,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one

(3aR,5R,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one (PubChem CID 134380153) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (3aR,5R,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one.

Molecular Properties

Compound Name(3aR,5R,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one
PubChem CID134380153
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(3aR,5R,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one
SMILESO=C1NC[C@@H]2C[C@H](O)CC[C@H]12
InChIInChI=1S/C8H13NO2/c10-6-1-2-7-5(3-6)4-9-8(7)11/h5-7,10H,1-4H2,(H,9,11)/t5-,6+,7-/m0/s1
InChIKeyDAEUHLGJMVOGEU-XVMARJQXSA-N
XLogP-0.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one?
The IUPAC name of (3aR,5R,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one (CID 134380153) is (3aR,5R,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one.
What is the SMILES notation for (3aR,5R,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one?
The canonical SMILES for (3aR,5R,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one is O=C1NC[C@@H]2C[C@H](O)CC[C@H]12.
What is the InChIKey of (3aR,5R,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one?
The InChIKey is DAEUHLGJMVOGEU-XVMARJQXSA-N. The full InChI is InChI=1S/C8H13NO2/c10-6-1-2-7-5(3-6)4-9-8(7)11/h5-7,10H,1-4H2,(H,9,11)/t5-,6+,7-/m0/s1.
What are the key properties of (3aR,5R,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one?
(3aR,5R,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one has a molecular weight of 155.20 g/mol, XLogP of -0.11, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one is sourced from PubChem (CID 134380153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).