(3R,3aS,6aR)-1-benzhydryl-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

C24H21NO3 — CID 15812097

IUPAC(3R,3aS,6aR)-1-benzhydryl-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESO=C1OC[C@H]2[C@H](c3ccccc3)ON(C(c3ccccc3)c3ccccc3)[C@@H]12
InChIInChI=1S/C24H21NO3/c26-24-22-20(16-27-24)23(19-14-8-3-9-15-19)28-25(22)21(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,20-23H,16H2/t20-,22-,23+/m1/s1
InChIKeyBZKABYPRYUBXLY-MZYLBHOOSA-N
MW371.44 g/mol
LogP4.31
Rot. Bonds4

About (3R,3aS,6aR)-1-benzhydryl-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

(3R,3aS,6aR)-1-benzhydryl-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (PubChem CID 15812097) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3R,3aS,6aR)-1-benzhydryl-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3R,3aS,6aR)-1-benzhydryl-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
PubChem CID15812097
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name(3R,3aS,6aR)-1-benzhydryl-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESO=C1OC[C@H]2[C@H](c3ccccc3)ON(C(c3ccccc3)c3ccccc3)[C@@H]12
InChIInChI=1S/C24H21NO3/c26-24-22-20(16-27-24)23(19-14-8-3-9-15-19)28-25(22)21(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,20-23H,16H2/t20-,22-,23+/m1/s1
InChIKeyBZKABYPRYUBXLY-MZYLBHOOSA-N
XLogP4.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,3aR,6aR)-2-benzyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924958
(3R,3aR,6aR)-2-benzyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134925203
(3R,3aR,6R,6aR)-1-benzyl-6-(fluoromethyl)-3-phenyl-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
CID 10806105
(3S,3aS,6S,6aS)-1-benzyl-6-(fluoromethyl)-3-phenyl-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
CID 11759217
methyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate
CID 15330933
(3aS,6aR)-1-benzhydryl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 15812096
(1R,4R,7S,11S)-3-benzhydryl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-one
CID 15812098
(3R,3aS,6aR)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629041
(3S,3aS,6aR)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629048
(2S,3aS,7S)-2,7-diphenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 400434
(2S,3aS,7S)-2-(4-tert-butylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 400435
(3aS,7S)-2-(4-methylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 400442

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-1-benzhydryl-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The IUPAC name of (3R,3aS,6aR)-1-benzhydryl-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (CID 15812097) is (3R,3aS,6aR)-1-benzhydryl-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.
What is the SMILES notation for (3R,3aS,6aR)-1-benzhydryl-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The canonical SMILES for (3R,3aS,6aR)-1-benzhydryl-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is O=C1OC[C@H]2[C@H](c3ccccc3)ON(C(c3ccccc3)c3ccccc3)[C@@H]12.
What is the InChIKey of (3R,3aS,6aR)-1-benzhydryl-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The InChIKey is BZKABYPRYUBXLY-MZYLBHOOSA-N. The full InChI is InChI=1S/C24H21NO3/c26-24-22-20(16-27-24)23(19-14-8-3-9-15-19)28-25(22)21(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,20-23H,16H2/t20-,22-,23+/m1/s1.
What are the key properties of (3R,3aS,6aR)-1-benzhydryl-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
(3R,3aS,6aR)-1-benzhydryl-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one has a molecular weight of 371.44 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-1-benzhydryl-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 15812097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).