(2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one

C26H33NO3 — CID 59111624

IUPAC(2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one
SMILESCC(C)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N1[C@H]2c3ccccc3C[C@H]2OC1(C)C
InChIInChI=1S/C26H33NO3/c1-17(2)22(28)15-20(14-18-10-6-5-7-11-18)25(29)27-24-21-13-9-8-12-19(21)16-23(24)30-26(27,3)4/h5-13,17,20,22-24,28H,14-16H2,1-4H3/t20-,22+,23-,24+/m1/s1
InChIKeyUXQYVNLHLOQVLY-ONTLXTELSA-N
MW407.55 g/mol
LogP4.51
Rot. Bonds6

About (2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one

(2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one (PubChem CID 59111624) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is (2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one.

Molecular Properties

Compound Name(2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one
PubChem CID59111624
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name(2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one
SMILESCC(C)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N1[C@H]2c3ccccc3C[C@H]2OC1(C)C
InChIInChI=1S/C26H33NO3/c1-17(2)22(28)15-20(14-18-10-6-5-7-11-18)25(29)27-24-21-13-9-8-12-19(21)16-23(24)30-26(27,3)4/h5-13,17,20,22-24,28H,14-16H2,1-4H3/t20-,22+,23-,24+/m1/s1
InChIKeyUXQYVNLHLOQVLY-ONTLXTELSA-N
XLogP4.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

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
(2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one
CID 15513621
(2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
CID 15336558
1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone
CID 134872429
tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 11399665
[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone
CID 147469618
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 59923169
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid
CID 79424641
(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10937055
(4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 101482349
sodium;5-[(2S)-2-acetylpiperazin-1-yl]-2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide;5-[2-acetyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide;2-benzyl-1-(2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-4-hydroxy-5-iodopentan-1-one;(2S)-1-[(2S,4R)-4-benzyl-5-(2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-2-hydroxy-5-oxopentyl]-N-methylpiperidine-2-carboxamide;(2R)-2-benzyl-1-(2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-3-[(2S)-oxiran-2-yl]propan-1-one;2-benzyl-1-(2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)pent-4-en-1-one;3-(chloromethyl)pyridine;methanol;methanolate;(2S)-N-methylpiperidine-2-carboxamide;hydrochloride
CID 160673879
(2R,4S)-5-amino-2-benzyl-4-hydroxy-N-[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 144626125

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one?
The IUPAC name of (2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one (CID 59111624) is (2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one.
What is the SMILES notation for (2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one?
The canonical SMILES for (2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one is CC(C)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N1[C@H]2c3ccccc3C[C@H]2OC1(C)C.
What is the InChIKey of (2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one?
The InChIKey is UXQYVNLHLOQVLY-ONTLXTELSA-N. The full InChI is InChI=1S/C26H33NO3/c1-17(2)22(28)15-20(14-18-10-6-5-7-11-18)25(29)27-24-21-13-9-8-12-19(21)16-23(24)30-26(27,3)4/h5-13,17,20,22-24,28H,14-16H2,1-4H3/t20-,22+,23-,24+/m1/s1.
What are the key properties of (2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one?
(2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one has a molecular weight of 407.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one is sourced from PubChem (CID 59111624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).