(3aR,8bS)-2-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

C25H33N3O3 — CID 11384701

IUPAC(3aR,8bS)-2-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESCC(C)[C@H]1COC(C(C)(CC2=N[C@H]3c4ccccc4C[C@H]3O2)C2=N[C@@H](C(C)C)CO2)=N1
InChIInChI=1S/C25H33N3O3/c1-14(2)18-12-29-23(26-18)25(5,24-27-19(13-30-24)15(3)4)11-21-28-22-17-9-7-6-8-16(17)10-20(22)31-21/h6-9,14-15,18-20,22H,10-13H2,1-5H3/t18-,19-,20-,22+/m1/s1
InChIKeyKUEHNHRINDVDDG-VMBXEPDQSA-N
MW423.56 g/mol
LogP4.38
Rot. Bonds6

About (3aR,8bS)-2-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

(3aR,8bS)-2-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (PubChem CID 11384701) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3aR,8bS)-2-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,8bS)-2-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
PubChem CID11384701
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(3aR,8bS)-2-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESCC(C)[C@H]1COC(C(C)(CC2=N[C@H]3c4ccccc4C[C@H]3O2)C2=N[C@@H](C(C)C)CO2)=N1
InChIInChI=1S/C25H33N3O3/c1-14(2)18-12-29-23(26-18)25(5,24-27-19(13-30-24)15(3)4)11-21-28-22-17-9-7-6-8-16(17)10-20(22)31-21/h6-9,14-15,18-20,22H,10-13H2,1-5H3/t18-,19-,20-,22+/m1/s1
InChIKeyKUEHNHRINDVDDG-VMBXEPDQSA-N
XLogP4.38
TPSA64.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,8bS)-2-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-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-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The IUPAC name of (3aR,8bS)-2-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (CID 11384701) is (3aR,8bS)-2-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.
What is the SMILES notation for (3aR,8bS)-2-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The canonical SMILES for (3aR,8bS)-2-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is CC(C)[C@H]1COC(C(C)(CC2=N[C@H]3c4ccccc4C[C@H]3O2)C2=N[C@@H](C(C)C)CO2)=N1.
What is the InChIKey of (3aR,8bS)-2-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The InChIKey is KUEHNHRINDVDDG-VMBXEPDQSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-14(2)18-12-29-23(26-18)25(5,24-27-19(13-30-24)15(3)4)11-21-28-22-17-9-7-6-8-16(17)10-20(22)31-21/h6-9,14-15,18-20,22H,10-13H2,1-5H3/t18-,19-,20-,22+/m1/s1.
What are the key properties of (3aR,8bS)-2-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
(3aR,8bS)-2-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole has a molecular weight of 423.56 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-2-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 11384701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).