1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one

C24H27NO3 — CID 45357939

IUPAC1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one
SMILESCC1(C)O[C@@H]2Cc3ccccc3[C@@H]2N1C(=O)C(Cc1ccccc1)CC1CO1
InChIInChI=1S/C24H27NO3/c1-24(2)25(22-20-11-7-6-10-17(20)14-21(22)28-24)23(26)18(13-19-15-27-19)12-16-8-4-3-5-9-16/h3-11,18-19,21-22H,12-15H2,1-2H3/t18?,19?,21-,22+/m1/s1
InChIKeyWLQFCUPIQRHKFS-FGGKUVOCSA-N
MW377.48 g/mol
LogP3.90
Rot. Bonds5

About 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one

1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one (PubChem CID 45357939) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one
PubChem CID45357939
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one
SMILESCC1(C)O[C@@H]2Cc3ccccc3[C@@H]2N1C(=O)C(Cc1ccccc1)CC1CO1
InChIInChI=1S/C24H27NO3/c1-24(2)25(22-20-11-7-6-10-17(20)14-21(22)28-24)23(26)18(13-19-15-27-19)12-16-8-4-3-5-9-16/h3-11,18-19,21-22H,12-15H2,1-2H3/t18?,19?,21-,22+/m1/s1
InChIKeyWLQFCUPIQRHKFS-FGGKUVOCSA-N
XLogP3.90
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one?
The IUPAC name of 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one (CID 45357939) is 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one.
What is the SMILES notation for 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one?
The canonical SMILES for 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one is CC1(C)O[C@@H]2Cc3ccccc3[C@@H]2N1C(=O)C(Cc1ccccc1)CC1CO1.
What is the InChIKey of 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one?
The InChIKey is WLQFCUPIQRHKFS-FGGKUVOCSA-N. The full InChI is InChI=1S/C24H27NO3/c1-24(2)25(22-20-11-7-6-10-17(20)14-21(22)28-24)23(26)18(13-19-15-27-19)12-16-8-4-3-5-9-16/h3-11,18-19,21-22H,12-15H2,1-2H3/t18?,19?,21-,22+/m1/s1.
What are the key properties of 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one?
1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one has a molecular weight of 377.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one is sourced from PubChem (CID 45357939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).