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

C8H13NO — CID 13039546

IUPAC(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one
SMILESO=C1NC[C@H]2CCCC[C@@H]12
InChIInChI=1S/C8H13NO/c10-8-7-4-2-1-3-6(7)5-9-8/h6-7H,1-5H2,(H,9,10)/t6-,7-/m1/s1
InChIKeyJKYNCKNIVHDOKU-RNFRBKRXSA-N
MW139.20 g/mol
LogP0.92
Rot. Bonds

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

(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one (PubChem CID 13039546) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one.

Molecular Properties

Compound Name(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one
PubChem CID13039546
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one
SMILESO=C1NC[C@H]2CCCC[C@@H]12
InChIInChI=1S/C8H13NO/c10-8-7-4-2-1-3-6(7)5-9-8/h6-7H,1-5H2,(H,9,10)/t6-,7-/m1/s1
InChIKeyJKYNCKNIVHDOKU-RNFRBKRXSA-N
XLogP0.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-Azaspiro(4.5)decan-3-one
CID 47457
cis-Hexahydrophthalimide
CID 6992236
1H-Isoindole-1,3(2H)-dione, hexahydro-
CID 73559
rel-(3aR,7aR)-Octahydro-2H-indol-2-one
CID 10887991
rac-(3aR,7aR)-octahydro-1H-indol-2-one
CID 11309551
2-Azaspiro(4.5)decan-1-one
CID 25067265
Octahydro-1h-isoindol-1-one
CID 112047
Hexahydroindolinone
CID 12228428
2-Pyrrolidinone, 5-(cyclohexylmethyl)-
CID 558370
4-Cyclohexylpyrrolidin-2-one
CID 17922682
4-Cyclobutylpyrrolidin-2-one
CID 22990583
1H-Isoindole-1,3(2H)-dione, hexahydro-, trans-
CID 643366

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one?
The IUPAC name of (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one (CID 13039546) is (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one.
What is the SMILES notation for (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one?
The canonical SMILES for (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one is O=C1NC[C@H]2CCCC[C@@H]12.
What is the InChIKey of (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one?
The InChIKey is JKYNCKNIVHDOKU-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H13NO/c10-8-7-4-2-1-3-6(7)5-9-8/h6-7H,1-5H2,(H,9,10)/t6-,7-/m1/s1.
What are the key properties of (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one?
(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one has a molecular weight of 139.20 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one is sourced from PubChem (CID 13039546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).