(3aS,7aR)-7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione

C18H27NO3 — CID 44533243

IUPAC(3aS,7aR)-7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
SMILESCC(C)(C)C1CC(=O)C[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]12
InChIInChI=1S/C18H27NO3/c1-18(2,3)14-10-12(20)9-13-15(14)17(22)19(16(13)21)11-7-5-4-6-8-11/h11,13-15H,4-10H2,1-3H3/t13-,14?,15-/m0/s1
InChIKeyLZEOXRIMCHKIDG-LWEDLAQUSA-N
MW305.42 g/mol
LogP2.95
Rot. Bonds1

About (3aS,7aR)-7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione

(3aS,7aR)-7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione (PubChem CID 44533243) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3aS,7aR)-7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione.

Molecular Properties

Compound Name(3aS,7aR)-7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
PubChem CID44533243
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(3aS,7aR)-7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
SMILESCC(C)(C)C1CC(=O)C[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]12
InChIInChI=1S/C18H27NO3/c1-18(2,3)14-10-12(20)9-13-15(14)17(22)19(16(13)21)11-7-5-4-6-8-11/h11,13-15H,4-10H2,1-3H3/t13-,14?,15-/m0/s1
InChIKeyLZEOXRIMCHKIDG-LWEDLAQUSA-N
XLogP2.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The IUPAC name of (3aS,7aR)-7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione (CID 44533243) is (3aS,7aR)-7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione.
What is the SMILES notation for (3aS,7aR)-7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The canonical SMILES for (3aS,7aR)-7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione is CC(C)(C)C1CC(=O)C[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]12.
What is the InChIKey of (3aS,7aR)-7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The InChIKey is LZEOXRIMCHKIDG-LWEDLAQUSA-N. The full InChI is InChI=1S/C18H27NO3/c1-18(2,3)14-10-12(20)9-13-15(14)17(22)19(16(13)21)11-7-5-4-6-8-11/h11,13-15H,4-10H2,1-3H3/t13-,14?,15-/m0/s1.
What are the key properties of (3aS,7aR)-7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
(3aS,7aR)-7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione has a molecular weight of 305.42 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7-tert-butyl-2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione is sourced from PubChem (CID 44533243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).