(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

C48H56N2O2 — CID 165044200

IUPAC(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESCc1cc(CC(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)(C2=N[C@H]3c4ccccc4C[C@H]3O2)C2=N[C@H]3c4ccccc4C[C@H]3O2)cc(C(C)(C)C)c1
InChIInChI=1S/C48H56N2O2/c1-29-19-30(21-34(20-29)45(2,3)4)27-48(43-49-41-37-17-13-11-15-32(37)24-39(41)51-43,44-50-42-38-18-14-12-16-33(38)25-40(42)52-44)28-31-22-35(46(5,6)7)26-36(23-31)47(8,9)10/h11-23,26,39-42H,24-25,27-28H2,1-10H3/t39-,40-,41+,42+/m1/s1
InChIKeyOPWCMUFXWPUWRE-GLGKVNTQSA-N
MW692.99 g/mol
LogP10.85
Rot. Bonds6

About (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (PubChem CID 165044200) has the molecular formula C48H56N2O2 and a molecular weight of 692.99 g/mol. Its IUPAC name is (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
PubChem CID165044200
Molecular FormulaC48H56N2O2
Molecular Weight692.99 g/mol
Exact Mass692.43
IUPAC Name(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESCc1cc(CC(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)(C2=N[C@H]3c4ccccc4C[C@H]3O2)C2=N[C@H]3c4ccccc4C[C@H]3O2)cc(C(C)(C)C)c1
InChIInChI=1S/C48H56N2O2/c1-29-19-30(21-34(20-29)45(2,3)4)27-48(43-49-41-37-17-13-11-15-32(37)24-39(41)51-43,44-50-42-38-18-14-12-16-33(38)25-40(42)52-44)28-31-22-35(46(5,6)7)26-36(23-31)47(8,9)10/h11-23,26,39-42H,24-25,27-28H2,1-10H3/t39-,40-,41+,42+/m1/s1
InChIKeyOPWCMUFXWPUWRE-GLGKVNTQSA-N
XLogP10.85
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.99
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The IUPAC name of (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (CID 165044200) is (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.
What is the SMILES notation for (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The canonical SMILES for (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is Cc1cc(CC(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)(C2=N[C@H]3c4ccccc4C[C@H]3O2)C2=N[C@H]3c4ccccc4C[C@H]3O2)cc(C(C)(C)C)c1.
What is the InChIKey of (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The InChIKey is OPWCMUFXWPUWRE-GLGKVNTQSA-N. The full InChI is InChI=1S/C48H56N2O2/c1-29-19-30(21-34(20-29)45(2,3)4)27-48(43-49-41-37-17-13-11-15-32(37)24-39(41)51-43,44-50-42-38-18-14-12-16-33(38)25-40(42)52-44)28-31-22-35(46(5,6)7)26-36(23-31)47(8,9)10/h11-23,26,39-42H,24-25,27-28H2,1-10H3/t39-,40-,41+,42+/m1/s1.
What are the key properties of (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole has a molecular weight of 692.99 g/mol, XLogP of 10.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(3-tert-butyl-5-methylphenyl)-3-(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 165044200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).