(3aS,4S,5R,7aR)-4,5-dimethyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one

C10H15NO — CID 58952274

IUPAC(3aS,4S,5R,7aR)-4,5-dimethyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESC[C@@H]1[C@@H]2CNC(=O)[C@@H]2C=C[C@H]1C
InChIInChI=1S/C10H15NO/c1-6-3-4-8-9(7(6)2)5-11-10(8)12/h3-4,6-9H,5H2,1-2H3,(H,11,12)/t6-,7+,8-,9+/m1/s1
InChIKeyQHQNCIKEYASRGD-XAVMHZPKSA-N
MW165.24 g/mol
LogP1.19
Rot. Bonds

About (3aS,4S,5R,7aR)-4,5-dimethyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one

(3aS,4S,5R,7aR)-4,5-dimethyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one (PubChem CID 58952274) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (3aS,4S,5R,7aR)-4,5-dimethyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Name(3aS,4S,5R,7aR)-4,5-dimethyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
PubChem CID58952274
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(3aS,4S,5R,7aR)-4,5-dimethyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESC[C@@H]1[C@@H]2CNC(=O)[C@@H]2C=C[C@H]1C
InChIInChI=1S/C10H15NO/c1-6-3-4-8-9(7(6)2)5-11-10(8)12/h3-4,6-9H,5H2,1-2H3,(H,11,12)/t6-,7+,8-,9+/m1/s1
InChIKeyQHQNCIKEYASRGD-XAVMHZPKSA-N
XLogP1.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,7aR)-4,5-dimethyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The IUPAC name of (3aS,4S,5R,7aR)-4,5-dimethyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one (CID 58952274) is (3aS,4S,5R,7aR)-4,5-dimethyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one.
What is the SMILES notation for (3aS,4S,5R,7aR)-4,5-dimethyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The canonical SMILES for (3aS,4S,5R,7aR)-4,5-dimethyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one is C[C@@H]1[C@@H]2CNC(=O)[C@@H]2C=C[C@H]1C.
What is the InChIKey of (3aS,4S,5R,7aR)-4,5-dimethyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The InChIKey is QHQNCIKEYASRGD-XAVMHZPKSA-N. The full InChI is InChI=1S/C10H15NO/c1-6-3-4-8-9(7(6)2)5-11-10(8)12/h3-4,6-9H,5H2,1-2H3,(H,11,12)/t6-,7+,8-,9+/m1/s1.
What are the key properties of (3aS,4S,5R,7aR)-4,5-dimethyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
(3aS,4S,5R,7aR)-4,5-dimethyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one has a molecular weight of 165.24 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,7aR)-4,5-dimethyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 58952274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).