(4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole

C41H42N2O2 — CID 154708471

IUPAC(4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESCc1cc(C2=N[C@@H](c3ccccc3)CO2)c2c(c1)C(C)(C)CC21CC(C)(C)c2cc(C)cc(C3=N[C@@H](c4ccccc4)CO3)c21
InChIInChI=1S/C41H42N2O2/c1-25-17-29(37-42-33(21-44-37)27-13-9-7-10-14-27)35-31(19-25)39(3,4)23-41(35)24-40(5,6)32-20-26(2)18-30(36(32)41)38-43-34(22-45-38)28-15-11-8-12-16-28/h7-20,33-34H,21-24H2,1-6H3/t33-,34-,41?/m1/s1
InChIKeyYBJRRZZGOSYYTJ-RTIOKJKTSA-N
MW594.80 g/mol
LogP8.99
Rot. Bonds4

About (4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole

(4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 154708471) has the molecular formula C41H42N2O2 and a molecular weight of 594.80 g/mol. Its IUPAC name is (4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID154708471
Molecular FormulaC41H42N2O2
Molecular Weight594.80 g/mol
Exact Mass594.32
IUPAC Name(4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESCc1cc(C2=N[C@@H](c3ccccc3)CO2)c2c(c1)C(C)(C)CC21CC(C)(C)c2cc(C)cc(C3=N[C@@H](c4ccccc4)CO3)c21
InChIInChI=1S/C41H42N2O2/c1-25-17-29(37-42-33(21-44-37)27-13-9-7-10-14-27)35-31(19-25)39(3,4)23-41(35)24-40(5,6)32-20-26(2)18-30(36(32)41)38-43-34(22-45-38)28-15-11-8-12-16-28/h7-20,33-34H,21-24H2,1-6H3/t33-,34-,41?/m1/s1
InChIKeyYBJRRZZGOSYYTJ-RTIOKJKTSA-N
XLogP8.99
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole (CID 154708471) is (4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole is Cc1cc(C2=N[C@@H](c3ccccc3)CO2)c2c(c1)C(C)(C)CC21CC(C)(C)c2cc(C)cc(C3=N[C@@H](c4ccccc4)CO3)c21.
What is the InChIKey of (4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is YBJRRZZGOSYYTJ-RTIOKJKTSA-N. The full InChI is InChI=1S/C41H42N2O2/c1-25-17-29(37-42-33(21-44-37)27-13-9-7-10-14-27)35-31(19-25)39(3,4)23-41(35)24-40(5,6)32-20-26(2)18-30(36(32)41)38-43-34(22-45-38)28-15-11-8-12-16-28/h7-20,33-34H,21-24H2,1-6H3/t33-,34-,41?/m1/s1.
What are the key properties of (4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole?
(4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 594.80 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 154708471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).