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

C51H62N2O2 — CID 164887231

IUPAC(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(2,4-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESCC(C)(C)c1ccc(CC(Cc2ccc(C(C)(C)C)cc2C(C)(C)C)(C2=N[C@H]3c4ccccc4C[C@H]3O2)C2=N[C@H]3c4ccccc4C[C@H]3O2)c(C(C)(C)C)c1
InChIInChI=1S/C51H62N2O2/c1-47(2,3)35-23-21-33(39(27-35)49(7,8)9)29-51(45-52-43-37-19-15-13-17-31(37)25-41(43)54-45,46-53-44-38-20-16-14-18-32(38)26-42(44)55-46)30-34-22-24-36(48(4,5)6)28-40(34)50(10,11)12/h13-24,27-28,41-44H,25-26,29-30H2,1-12H3/t41-,42-,43+,44+/m1/s1
InChIKeyQMGFMNIGNHGMAS-QHQGJXSCSA-N
MW735.07 g/mol
LogP11.84
Rot. Bonds6

About (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(2,4-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-bis(2,4-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (PubChem CID 164887231) has the molecular formula C51H62N2O2 and a molecular weight of 735.07 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-bis(2,4-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-bis(2,4-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
PubChem CID164887231
Molecular FormulaC51H62N2O2
Molecular Weight735.07 g/mol
Exact Mass734.48
IUPAC Name(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(2,4-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESCC(C)(C)c1ccc(CC(Cc2ccc(C(C)(C)C)cc2C(C)(C)C)(C2=N[C@H]3c4ccccc4C[C@H]3O2)C2=N[C@H]3c4ccccc4C[C@H]3O2)c(C(C)(C)C)c1
InChIInChI=1S/C51H62N2O2/c1-47(2,3)35-23-21-33(39(27-35)49(7,8)9)29-51(45-52-43-37-19-15-13-17-31(37)25-41(43)54-45,46-53-44-38-20-16-14-18-32(38)26-42(44)55-46)30-34-22-24-36(48(4,5)6)28-40(34)50(10,11)12/h13-24,27-28,41-44H,25-26,29-30H2,1-12H3/t41-,42-,43+,44+/m1/s1
InChIKeyQMGFMNIGNHGMAS-QHQGJXSCSA-N
XLogP11.84
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.07
LogP ≤ 511.84
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-bis(2,4-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-bis(2,4-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-bis(2,4-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (CID 164887231) is (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(2,4-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-bis(2,4-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-bis(2,4-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is CC(C)(C)c1ccc(CC(Cc2ccc(C(C)(C)C)cc2C(C)(C)C)(C2=N[C@H]3c4ccccc4C[C@H]3O2)C2=N[C@H]3c4ccccc4C[C@H]3O2)c(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-bis(2,4-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The InChIKey is QMGFMNIGNHGMAS-QHQGJXSCSA-N. The full InChI is InChI=1S/C51H62N2O2/c1-47(2,3)35-23-21-33(39(27-35)49(7,8)9)29-51(45-52-43-37-19-15-13-17-31(37)25-41(43)54-45,46-53-44-38-20-16-14-18-32(38)26-42(44)55-46)30-34-22-24-36(48(4,5)6)28-40(34)50(10,11)12/h13-24,27-28,41-44H,25-26,29-30H2,1-12H3/t41-,42-,43+,44+/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-bis(2,4-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-bis(2,4-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole has a molecular weight of 735.07 g/mol, XLogP of 11.84, 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-bis(2,4-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 164887231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).