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158512-24-4 molecular structure
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(2R)-1-[(3aS,8aR)-2,2-dimethyl-2H,3H,3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-3-yl]-2-[(2S)-oxiran-2-ylmethyl]-3-phenylpropan-1-one

ChemBase ID: 161520
Molecular Formular: C24H27NO3
Molecular Mass: 377.47608
Monoisotopic Mass: 377.19909373
SMILES and InChIs

SMILES:
c1cc(ccc1)C[C@H](C[C@@H]1OC1)C(=O)N1[C@@H]2[C@H](OC1(C)C)Cc1c2cccc1
Canonical SMILES:
O=C(N1[C@@H]2[C@H](OC1(C)C)Cc1c2cccc1)[C@H](Cc1ccccc1)C[C@H]1CO1
InChI:
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
InChIKey:
WLQFCUPIQRHKFS-KIZRIRGWSA-N

Cite this record

CBID:161520 http://www.chembase.cn/molecule-161520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-1-[(3aS,8aR)-2,2-dimethyl-2H,3H,3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-3-yl]-2-[(2S)-oxiran-2-ylmethyl]-3-phenylpropan-1-one
IUPAC Traditional name
(2R)-1-[(3aS,8aR)-2,2-dimethyl-3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-3-yl]-2-[(2S)-oxiran-2-ylmethyl]-3-phenylpropan-1-one
Synonyms
[3aS-[3[S*(R*)],3aα,8aα]]-3,3a,8,8a-Tetrahydro-2,2-dimethyl-3-[2-(oxiranylmethyl)-1-oxo-3-phenylpropyl]-2H-indeno[1,2-d]oxazole
2-Benzyl-1-(2,2-dimethyl-8,8α-dihydro-3α,H-indeno[1,2-d]oxazol-3yl)-3-oxiranyl-propan-1-one
CAS Number
158512-24-4
PubChem SID
162255655
PubChem CID
9907740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B276235 external link Add to cart
PubChem 9907740 external link
Data Source Data ID Price
TRC
B276235 external link Add to cart Please log in.
Data Source Data ID
PubChem 9907740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 4.031309  Log P 4.031309 
Molar Refractivity 108.1495 cm3 Polarizability 42.422707 Å3
Polar Surface Area 42.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 4.0313087 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B276235 external link
An intermediate in the synthesis of Indinavir.

REFERENCES

REFERENCES

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PATENTS

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