(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;nickel(2+);oxolane;diperchlorate

C30H33Cl2N3NiO12 — CID 139121160

IUPAC(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;nickel(2+);oxolane;diperchlorate
SMILESC1CCOC1.CC(CC1=NCCO1)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H25N3O3.C4H8O.2ClHO4.Ni/c1-26(14-21-27-10-11-30-21,24-28-22-17-8-4-2-6-15(17)12-19(22)31-24)25-29-23-18-9-5-3-7-16(18)13-20(23)32-25;1-2-4-5-3-1;2*2-1(3,4)5;/h2-9,19-20,22-23H,10-14H2,1H3;1-4H2;2*(H,2,3,4,5);/q;;;;+2/p-2/t19-,20-,22+,23+;;;;/m1..../s1
InChIKeyMPELYYRTNTYSFM-XNGKLQBNSA-L
MW757.20 g/mol
LogP-4.72
Rot. Bonds4

About (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;nickel(2+);oxolane;diperchlorate

(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;nickel(2+);oxolane;diperchlorate (PubChem CID 139121160) has the molecular formula C30H33Cl2N3NiO12 and a molecular weight of 757.20 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-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;nickel(2+);oxolane;diperchlorate.

Molecular Properties

Compound Name(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;nickel(2+);oxolane;diperchlorate
PubChem CID139121160
Molecular FormulaC30H33Cl2N3NiO12
Molecular Weight757.20 g/mol
Exact Mass755.08
IUPAC Name(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;nickel(2+);oxolane;diperchlorate
SMILESC1CCOC1.CC(CC1=NCCO1)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H25N3O3.C4H8O.2ClHO4.Ni/c1-26(14-21-27-10-11-30-21,24-28-22-17-8-4-2-6-15(17)12-19(22)31-24)25-29-23-18-9-5-3-7-16(18)13-20(23)32-25;1-2-4-5-3-1;2*2-1(3,4)5;/h2-9,19-20,22-23H,10-14H2,1H3;1-4H2;2*(H,2,3,4,5);/q;;;;+2/p-2/t19-,20-,22+,23+;;;;/m1..../s1
InChIKeyMPELYYRTNTYSFM-XNGKLQBNSA-L
XLogP-4.72
TPSA258.48 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.20
LogP ≤ 5-4.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;nickel(2+);oxolane;diperchlorate with MolForge

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Related Compounds

(3aS,8bR)-2-[1,2-bis[(3aS,8bR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 53235750
(3aR,8bS)-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 101449852
2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 164678493
2-[2-(4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl)-1,3-bis(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 78165333
benzyl 3,3-bis[(3aR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]butanoate
CID 166447309
(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
(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
(3aR,9bS)-2-[2-[(3aR,9bS)-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzoxazol-2-yl]propan-2-yl]-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzoxazole
CID 102065765
(3aS,8bR)-2-bromo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 24767136
2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile
CID 15782541
(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 10949221
(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 162639789

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-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;nickel(2+);oxolane;diperchlorate?
The IUPAC name of (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;nickel(2+);oxolane;diperchlorate (CID 139121160) is (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;nickel(2+);oxolane;diperchlorate.
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-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;nickel(2+);oxolane;diperchlorate?
The canonical SMILES for (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;nickel(2+);oxolane;diperchlorate is C1CCOC1.CC(CC1=NCCO1)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
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-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;nickel(2+);oxolane;diperchlorate?
The InChIKey is MPELYYRTNTYSFM-XNGKLQBNSA-L. The full InChI is InChI=1S/C26H25N3O3.C4H8O.2ClHO4.Ni/c1-26(14-21-27-10-11-30-21,24-28-22-17-8-4-2-6-15(17)12-19(22)31-24)25-29-23-18-9-5-3-7-16(18)13-20(23)32-25;1-2-4-5-3-1;2*2-1(3,4)5;/h2-9,19-20,22-23H,10-14H2,1H3;1-4H2;2*(H,2,3,4,5);/q;;;;+2/p-2/t19-,20-,22+,23+;;;;/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-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;nickel(2+);oxolane;diperchlorate?
(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;nickel(2+);oxolane;diperchlorate has a molecular weight of 757.20 g/mol, XLogP of -4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 15 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-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;nickel(2+);oxolane;diperchlorate is sourced from PubChem (CID 139121160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).