(3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H21NO2 — CID 757840

IUPAC(3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C15H21NO2/c1-10-7-8-12-13(9-10)15(18)16(14(12)17)11-5-3-2-4-6-11/h7,11-13H,2-6,8-9H2,1H3/t12-,13+/m0/s1
InChIKeyLLSPPAAEVAOBTN-QWHCGFSZSA-N
MW247.34 g/mol
LogP2.66
Rot. Bonds1

About (3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 757840) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID757840
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C15H21NO2/c1-10-7-8-12-13(9-10)15(18)16(14(12)17)11-5-3-2-4-6-11/h7,11-13H,2-6,8-9H2,1H3/t12-,13+/m0/s1
InChIKeyLLSPPAAEVAOBTN-QWHCGFSZSA-N
XLogP2.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 757840) is (3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CC[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LLSPPAAEVAOBTN-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10-7-8-12-13(9-10)15(18)16(14(12)17)11-5-3-2-4-6-11/h7,11-13H,2-6,8-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of (3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 247.34 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 757840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).